Library of ChemVN

Chào cả nhà ! Như mình đã thông báo trong topic “Thông báo về việc share tài liệu”, diễn đàn Thế Giới Hóa Học chemvn sẽ chính thức khai trương thư viện của riêng mình.

Để truy cập thư viện, các bạn vào theo domain: www.lib.chemvn.net

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pass: ngoinhamoi

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Nội dung của thư viện chỉ bao gồm các luận văn (thesis) ở các level, và các bài báo trong nước và quốc tế của thành viên trong diễn đàn.

Các bạn muốn đóng góp có thể upload lên thẳng diễn đàn (qua hệ thống attach file), hoặc upload thông qua một host free nào đó (http://mihd.net ; http://mediafire.com ; hoặc rapid, mega …), hoặc có thể gửi mail cho mình: phandinhminh@chemvn.net ; minh.phandinh@gmail.com

Từ nay sẽ dùng topic này làm nơi thông báo, update nội dung của thư viện chemvn.

Mong anh em tích cực đóng góp để hoàn thiện thư viện cho ngôi nhà chung !

Thân chào ! :quyet (

Xin góp ý 1 chút về cách dùng từ, theo kiến thức của mình thì luận văn dùng cho thạc sĩ, khóa luận hay tiểu luận dùng cho cử nhân tốt nghiệp đại học (khóa luận hay tiểu luận dùng theo nhiều nghĩa, ví dụ khoa Sinh trường mình qui định khóa luận là công trình tập thể nhiều người còn tiểu luận là của 1 người, nên tiểu luận có giá trị hơn và ở mức 10 chỉ, còn khóa luận chỉ có 6 hay 4 chỉ, còn khoa Hóa mình thì ngược lại, cụ thể ở bộ môn hữu cơ thì do tính chất chỉ làm 1 người nên khóa luận là 10 chỉ, còn tiểu luận là 6 hay 4 chỉ và thường là tiểu luận sẽ làm chung với 1 luận án thạc sĩ hay tiến sĩ). Còn ở bậc tiến sĩ thì dùng chữ luận án. Đó là với tiếng Việt, còn tiếng Anh thì chữ théis chỉ dùng cho luận án tiến sĩ hay những công trình qui mô lớn, tương tự như chữ seminar, ở nước ngoài thì seminar được đánh giá rất cao, thường được trình ở Hall (hội trường) và do nhóm giáo sư, thầy cô giáo uy tín của trường trình bày kết quả làm việc nhóm của họ (họ thường có qui định 2 năm phải có 1 đề tài mới nên seminar là dịp đề họ trình v2 báo cáo đề tài đã làm) hoặc tệ lắm là các nhóm sinh viên honor của trường có những đề tài hay đáng lưu ý. Dạo qua trang web của các khoa và các trường em chú ý thấy điều này. Còn chữ seminar ở ta còn dùng chưa thỏa đáng lắm. Một số ý kiến của em, mong các anh chị và các bạn góp ý thêm.

Theo tôi hiểu thì ở nước ngoài tất cả báo cáo nghiên cứu của bậc Cao học (Master) và Tiến sỹ (Doctor) đều gọi chung là Thesis (Master thesis hay Ph.D thesis).

Ở bậc Bachelor thì nói chung vẫn có hai trường hợp:

  • Làm thực tập thời gian 6 tháng tại Lab trong trường dưới sự hướng dẫn của một giảng viên hay thực tập tại các Công ty (tại lab công ty hay tại bộ phận kỹ thuật)
  • Chỉ thi tốt nghiệp hay học xong tất cả các môn bắt buộc là xong. Thực ra chọn lựa này cũng không tồi vì thực tế là trong quá trình học đại học sinh viên phải làm thực tập rất nhiều, làm các bài tập nhóm cũng rất nhiều.

Ở VN do trường đại học còn nhiều khó khăn nên với khoa học thực nghiệm như nghành Hóa thì làm thực tập là chuyện rất quan trọng (như tại ĐH KHTN TpHCM).

Chính vì sự thiếu thốn trang thiết bị nên ở ta mới có trường hơp làm 4 (lý thuyết), 6 (thực nghiệm lớn) hay 10 (khóa luận đầy đủ) tín chỉ. Mong muốn của cả thầy lẫn trò là cung cấp cho các bạn sinh viên một kì thực tập đúng nghĩa, miễn phí hóa chất và chi phí đo đạc, tiến tới có trả lương cho kì thực tập của các bạn (của Bachelor/engineer hay Master) như ở nhiều nơi trên thế giới vẫn làm (châu Âu 300-1100E/tháng ).

Còn về từ ngữ tôi nghĩ cũng không quan trọng lắm, miễn là ta hiểu được tính chất của thuật ngữ.

Mình xin phép đi tiên phong để đóng góp cho Thư viện Journal-Thesis của chemvn. Mong các thành viên khác cũng tích cực đóng góp cho thư viện, góp phần giúp chemvn ngày càng lớn mạnh. Mình chưa có bài báo nào nên chỉ đóng góp master thesis của mình thôi. Thesis này được thực hiện trong vòng 5 tháng ở Roskilde University, Đan Mạch, chưa được hoàn thiện lắm, nên chưa thể đăng báo. Hy vọng cuối năm nay sẽ có 1 bài báo trên tạp chí quốc tế.

Title: Degradation of the solar cell dye sensitizer N719. Preliminary building of the dye-sensitized solar cells

Author: Vo Anh Quan Advisors : Torben Lund, Ho Thi Cam Hoai Issue Date: June 2006

Abstract: In this thesis, we investigated the effect of some factors on degradation of the solar cell dye N719 with laser light. The anatase/rutile ratio of TiO2, oxygen amount and other types of TiO2 was studied on degradation of N719. Dark degradation of N719 was also investigated. We also tried some methods of HPLC-UV-MS in identification of degradation products. Characterization of many TiO2 samples was measured. Finally, we have tried to build some dye-sensitized solar cells in our lab.

Đã đưa Master thesis của thầy Võ Anh Quân - aqhl vào thư viện chemvn. Mọi quan tâm xin vào http://lib.chemvn.net, thư mục thesis để download.

Định làm thêm cái chữ kí của chemvn vào tài liệu, nhưng sợ mất “giá” thesis, nên thui !

Thanks thầy aqhl !

Theo ý kiến của một thành viên tích cực trong diễn đàn, là nên set password cho thư viện chemvn. Trước mắt, mình chỉ có thể tạo account để protect thư viện, và account sẽ share trong topic này dưới dạng hide text. Do đó, thành viên phải đăng nhập vào mới có thể view được account.

Thư viện chemvn:

http://lib.chemvn.net

[hide]pass: ngoinhamoi[/hide] :welcome (

Đây là 2 bài trên JACS của anh Đỗ Quang Hiền, BM Hóa Hữu cơ, hiện đang làm PhD student tại USA. Nick trên 4rum của anh Hiền là Orgchem. Anh Hiền hơi bận nên nhờ mình up hộ lên 4rum. BM cho 2 bài này vào folder Hóa Hữu cơ nhé.

1, Copper-Catalyzed Arylation and Alkenylation of Polyfluoroarene C-H Bonds

Hien-Quang Do and Olafs Daugulis J. Am. Chem. Soc., 130 (4), 1128 -1129, 2008

Abstract: An efficient, copper-catalyzed method for the arylation, alkenylation, and benzylation of polyfluoroarenes has been developed. Arenes containing two or more fluorine substituents on the aromatic ring can be efficiently functionalized. The best results are obtained by using a combination of copper iodide catalyst, phenanthroline ligand, aryl bromide or aryl iodide coupling partner, and DMF or DMF/xylene mixed solvent.

2, Copper-Catalyzed Arylation of Heterocycle C-H Bonds

Hien-Quang Do and Olafs Daugulis J. Am. Chem. Soc., 129 (41), 12404 -12405, 2007

Abstract: A new method for the direct, copper-catalyzed arylation of heterocycle C-H bonds by aryl halides has been developed. In addition to electron-rich five-membered heterocycles, electron-poor pyridine oxides can also be arylated. The best results are obtained by using a combination of lithium tert-butoxide base, aryl iodide coupling partner, and copper iodide catalyst.

Cảm ơn anh Đỗ Quang Hiền đã đóng góp tài liệu cho thư viện Chemvn. Các bạn quan tâm hãy vào http://lib.chemvn.net

Thầy Nguyễn Quốc Chính, BM Hóa Vô cơ, hiện đang là PhD student tại UK, vừa ủng hộ 5 bài báo cho thư viện chemvn. Thầy đang bận viết luận án nên không lên 4rum được, thầy nhờ mình up hộ lên. BM cho vào folder Hóa Vô cơ nhé

1, Facile and reproducible syntheses of bis(dialkylselenophosphenyl)-selenides and -diselenides: X-ray structures of (iPr2PSe)2Se, (iPr2PSe)2Se2 and (Ph2PSe)2Se Chinh Q. Nguyen, Adekunle Adeogun, Mohammad Afzaal, Mohammad A. Malik and Paul O’Brien

Chem. Commun., 2006, 2179 - 2181

Abstract: Facile and reproducible methods for the syntheses of bis(di-iso-propylselenophosphinyl)selenide (iPr2PSe)2Se ( 1), bis(di-iso-propylselenophosphinyl)diselenide (iPr2PSe)2Se2 ( 2) and bis(di-phenylselenophosphinyl)selenide (Ph2PSe)2Se ( 3) is reported.

2, Metal complexes of selenophosphinates from reactions with (R2PSe)2Se: [M(R2PSe2)n] (M = ZnII, CdII, PbII, InIII, GaIII, CuI, BiIII, NiII; R = iPr, Ph) and [MoV2O2Se2(Se2PiPr2)2]

Chinh Q. Nguyen, Adekunle Adeogun, Mohammad Afzaal, Mohammad A. Malik and Paul O’Brien

Chem. Commun., 2006, 2182 - 2184

Abstract: The reactions of bis(dialkylselenophosphinyl)selenide with a series of metals have been investigated: synthesis of several metal selenophosphinate complexes and their structures are reported.

3, The N-alkyldithiocarbamato complexes [M(S2CNHR)2] (M = Cd(II) Zn(II); R = C2H5, C4H9, C6H13, C12H25); their synthesis, thermal decomposition and use to prepare of nanoparticles and nanorods of CdS

Ashfaq A. Memon, Mohammad Afzaal, Mohammad A. Malik, Chinh Q. Nguyen, Paul O’Brien and Jim Raftery

Dalton Trans., 2006, 4499 - 4505

Abstract: A series of N-alkyldithiocarbamato complexes [M(S2CNHR)2] (M = Cd(II), Zn(II); R = C2H5, C4H9, C6H13, C12H25) have been synthesised and characterized. The decomposition of these complexes to sulfates has been investigated, and a mechanism proposed. The structures of [Zn(S2CNHHex)2], [Cd((SO4)2(NC5H5)4)]n and [Cd((SO4)2(NC5H5)2(H2O)2)]n have been determined by X-ray single crystal method. The cadmium complex [Cd(S2CNHC12H25)2] and zinc complex [Zn(S2CNHC6H13)2] were used as single-source precursors to synthesize CdS and ZnS nanoparticles, respectively. The synthesis of CdS nanoparticles was carried under various thermolysis conditions and changes in the shape of derived nanoparticles were studied by transmission electron microscope (TEM). 4, Review: Using coordination chemistry to develop new routes to semiconductor and other materials

Dongbo Fana, Mohammad Afzaala, M. Azad Mallika, Chinh Q. Nguyen, Paul O’Brien and P. John Thomas

Coordination Chemistry Reviews, Volume 251, Issues 13-14, July 2007, Pages 1878-1888

Abstract: Recent results from our laboratory on the synthesis of single-source precursor (SSP) molecules and their use for the making nanomaterials by different techniques are presented. The precursors include dichalcogenoimidophosphinate, dialkylchalcogenophosphates, ionic dialkyldiselenophosphinate salts and dithiocarbamates. Solution phase thermal decomposition, chemical vapour deposition (CVD) and interfacial deposition techniques have been used to obtain nanocrystals and thin films of semiconducting material.

5, Novel inorganic rings and materials deposition

Chinh Q. Nguyen, Mohammad Afzaala, Mohammad A. Malika, Madeleine Helliwella, Jim Rafterya and Paul O’Brien

Journal of Organometallic Chemistry, Volume 692, Issue 13, 1 June 2007, Pages 2669-2677

Abstract: This paper discusses the use of two relative unexploited classes of molecules based on imino-dialkylphosphinate [(EPR2)2NH] (E = Se or Te) and dialkyldiselenophosphinate [HNEt3][R2PSe2] and subsequently, their potential for the deposition of useful materials as either thin films or nanoparticles. The structural properties of the materials obtained were elucidated by means of X-ray powder diffraction, scanning electron microscope and transmission electron microscope.

Cảm ơn thầy Nguyễn Quốc Chính đã ủng hộ thư viện chemvn. Các bạn quan tâm hãy vào http://lib.chemvn.net để download nhé !

1, Facile and reproducible syntheses of bis(dialkylselenophosphenyl)-selenides and -diselenides: X-ray structures of (iPr2PSe)2Se, (iPr2PSe)2Se2 and (Ph2PSe)2Se Chinh Q. Nguyen, Adekunle Adeogun, Mohammad Afzaal, Mohammad A. Malik and Paul O’Brien

Chem. Commun., 2006, 2179 - 2181

Abstract: Facile and reproducible methods for the syntheses of bis(di-iso-propylselenophosphinyl)selenide (iPr2PSe)2Se ( 1), bis(di-iso-propylselenophosphinyl)diselenide (iPr2PSe)2Se2 ( 2) and bis(di-phenylselenophosphinyl)selenide (Ph2PSe)2Se ( 3) is reported.

2, Metal complexes of selenophosphinates from reactions with (R2PSe)2Se: [M(R2PSe2)n] (M = ZnII, CdII, PbII, InIII, GaIII, CuI, BiIII, NiII; R = iPr, Ph) and [MoV2O2Se2(Se2PiPr2)2]

Chinh Q. Nguyen, Adekunle Adeogun, Mohammad Afzaal, Mohammad A. Malik and Paul O’Brien

Chem. Commun., 2006, 2182 - 2184

Abstract: The reactions of bis(dialkylselenophosphinyl)selenide with a series of metals have been investigated: synthesis of several metal selenophosphinate complexes and their structures are reported.

3, The N-alkyldithiocarbamato complexes [M(S2CNHR)2] (M = Cd(II) Zn(II); R = C2H5, C4H9, C6H13, C12H25); their synthesis, thermal decomposition and use to prepare of nanoparticles and nanorods of CdS

Ashfaq A. Memon, Mohammad Afzaal, Mohammad A. Malik, Chinh Q. Nguyen, Paul O’Brien and Jim Raftery

Dalton Trans., 2006, 4499 - 4505

Abstract: A series of N-alkyldithiocarbamato complexes [M(S2CNHR)2] (M = Cd(II), Zn(II); R = C2H5, C4H9, C6H13, C12H25) have been synthesised and characterized. The decomposition of these complexes to sulfates has been investigated, and a mechanism proposed. The structures of [Zn(S2CNHHex)2], [Cd((SO4)2(NC5H5)4)]n and [Cd((SO4)2(NC5H5)2(H2O)2)]n have been determined by X-ray single crystal method. The cadmium complex [Cd(S2CNHC12H25)2] and zinc complex [Zn(S2CNHC6H13)2] were used as single-source precursors to synthesize CdS and ZnS nanoparticles, respectively. The synthesis of CdS nanoparticles was carried under various thermolysis conditions and changes in the shape of derived nanoparticles were studied by transmission electron microscope (TEM).

4, Review: Using coordination chemistry to develop new routes to semiconductor and other materials

Dongbo Fana, Mohammad Afzaala, M. Azad Mallika, Chinh Q. Nguyen, Paul O’Brien and P. John Thomas

Coordination Chemistry Reviews, Volume 251, Issues 13-14, July 2007, Pages 1878-1888

Abstract: Recent results from our laboratory on the synthesis of single-source precursor (SSP) molecules and their use for the making nanomaterials by different techniques are presented. The precursors include dichalcogenoimidophosphinate, dialkylchalcogenophosphates, ionic dialkyldiselenophosphinate salts and dithiocarbamates. Solution phase thermal decomposition, chemical vapour deposition (CVD) and interfacial deposition techniques have been used to obtain nanocrystals and thin films of semiconducting material.

5, Novel inorganic rings and materials deposition

Chinh Q. Nguyen, Mohammad Afzaala, Mohammad A. Malika, Madeleine Helliwella, Jim Rafterya and Paul O’Brien

Journal of Organometallic Chemistry, Volume 692, Issue 13, 1 June 2007, Pages 2669-2677

Abstract: This paper discusses the use of two relative unexploited classes of molecules based on imino-dialkylphosphinate [(EPR2)2NH] (E = Se or Te) and dialkyldiselenophosphinate [HNEt3][R2PSe2] and subsequently, their potential for the deposition of useful materials as either thin films or nanoparticles. The structural properties of the materials obtained were elucidated by means of X-ray powder diffraction, scanning electron microscope and transmission electron microscope.

Anh Phạm Quốc Nghị, ĐH KHTN Hà Nội, đã lấy bằng PhD tại Université du Maine, France, hiện anh Nghị đang làm postdoc tại INPL-Nancy, France. Anh Nghị ủng hộ PhD Thesis và 9 bài báo của anh ấy cho thư viện ChemVN. BM cho các bài báo vào folder Hóa Vô cơ nhé.

PhD Thesis: Elaboration et caractérisation d’oxydes perovskites pour capteurs de pH - Etude du mécanisme de fonctionnement de ces capteurs

Author: Quoc Nghi PHAM Université du Maine, France Issue date: September 2006

Các bài báo trên tạp chí quốc tế:

1, Influence of the gelator structure and solvent on the organisation and chirality of self-assembling fibrillar networks

New J. Chem., 2008

Quoc Nghi Pham, Nicolas Brosse, Céline Frochot, Dominique Dumas, Alexandre Hocquet and Brigitte Jamart-Grégoire

Abstract: Chromophoric probes of naphthalimide moieties enable evaluation of their assembling behaviour photophysically through fluorescence spectroscopy and microscopy, and circular dichroism. These experiments highlight the influence of the nature of the chemical substitution of the organogelator. Very interesting results were also obtained by performing CD experiments showing that the nature of the solvent should modify the chirality of self-assembled aggregates. Highly oriented network structures were observed in the gel state and disappeared in isotropic solution. Microfibrous self-aggregation of organogels is in situ observed via fluorescence and SHG imaging and confirmed by transmission electron microscopic analysis of the dried sample.

2, Synthesis and Characterization of Nanostructured Fast Ionic Conductor Li0.30La0.56TiO3 Chem. Mater., 18 (18), 4385 -4392, 2006

Quoc Nghi Pham, Claude Bohnké, Marie-Pierre Crosnier-Lopez, and Odile Bohnké

Abstract:

The preparation of a pure and nanostructured phase of the fast lithium conductor Li0.30La0.56TiO3 at low temperature (350 C for 2 h) is reported for the first time. The synthesis has been carried out by the Pechini-type in-situ polymerizable method. It has been shown that the molar ratios ethylene glycol/citric acid and citric acid/metals, as well as the temperature, are crucial parameters during this synthesis. A careful control of the temperature during polyesterification allowed us to prepare the nanosized phase of oxide and to avoid the formation of thermally stable impurities. The crystallite size (20-30 nm) of the oxide has been determined by the analysis of the broadening of the powder X-ray diffraction lines. The particles size has been confirmed by transmission electron microscopy and the macroporous character of the powder has been evidenced by scanning electron microscopy.

3, Synthesis of the perovskite ceramic Li3xLa2/3–xTiO3 by a chemical solution route using a triblock copolymer surfactant

Journal of Sol-Gel Science and Technology, Volume 46, Number 2 / May, 2008, 137-145

Thi Ngoc Ha Le, Mickaël Roffat, Quoc Nghi Pham, Stéphanie Kodjikian, Odile Bohnke and Claude Bohnke

Abstract: The synthesis of the perovskite Li3xLa2/3–x□1/3–2xTiO3 by a chemical solution route, using a triblock copolymer surfactant, PEOn–PPOm–PEOn, is described. This titanate is a non-hygroscopic fast lithium conductor and therefore is a good candidate for electrochemical applications. It is generally prepared by a conventional solid-state reaction (SSR) method. However this synthesis method does not allow the preparation of nanopowders or the formation of thin films. For these special purposes, synthesis by a chemical solution route, with the formation of a polymeric precursor during synthesis, has been investigated. By using the above-mentioned non-ionic surfactant, the preparation of nanopowders of complex oxides can be done. Furthermore, this way of synthesis leads to the formation of an intermediate polymeric precursor which can be easily spread on substrates to obtain films. We show that the formation of a pure phase of the perovskite Li3xLa2/3–x□1/3–2xTiO3 is highly dependent on the synthesis conditions, namely the presence of water in the solvent, the EO/metal ratio, the Li+ content in the precursor and the calcination temperature. The influence of these parameters on the microstructure of the oxide is studied by X-ray diffraction, scanning electron microscopy and granulometry. A powder of Li3xLa2/3–x□1/3–2xTiO3 (x = 0.10), with an average particles size of 200 nm, has been obtained. The ionic conductivity of this oxide is the same as the one obtained with oxide prepared by SSR (a bulk conductivity of 1.4 × 10−3 S/cm at 37 °C). The ceramic obtained from this powder after sintering at 1,150 °C shows a good pH response. This material can then be used as a sensitive membrane in a potentiometric pH sensor. The presence of hydrophobic PPO groups in the polymer precursor allowed preparing films of Li3xLa2/3–x□1/3–2xTiO3 with a good adherence on Pt substrate. This kind of synthesis is then very promising to prepare micro pH sensors.

4, Potentiometric measurements and impedance characteristics of Li0.30La0.57TiO3 membrane in lithium anhydrous solutions

Quoc Nghi Pham, Odile Bohnkea and Claude Bohnke

Electrochimica Acta, Volume 51, Issue 27, 25 August 2006, Pages 6186-6193

Abstract

The potentiometric response of the Li+ ion-selective electrode based on the fast ion conductor Li3xLa2/3−xTiO3 (x = 0.10) membrane (named LLTO) as well as the impedance of the LLTO membrane/Li+ solution in either anhydrous or hydrated PC solvent have been carried out. A four-electrode configuration has been used for the investigation of the interfacial phenomenon. It has been shown that the LLTO membrane can be used to detect the Li+ activity in anhydrous solutions through a Li+ ion exchange mechanism. The potentiometric response shows a Nernstian behavior with a Li+ sensitivity of −72 mV/decade at 25 °C. This high sensitivity can be correlated to a localised hydroxylation of the oxide surface with the residual water present in the solution in combination to the Li+ exchange reaction. An apparent standard current density of 12 μA/cm2 and a charge-transfer coefficient of 0.29 have been determined. However, as water content in the electrolyte increases, the activity domain of the detection decreases to lead to the disappearance of the Li+ ion exchange mechanism in Li+ aqueous solution. This annihilation of the exchange process may be due to the predominant catalytic reaction of [Ti–O]− with H2O and/or to the formation of a water layer on the oxide surface.

5, Synthesis and electrical characterization of Li0.30Ca0.35TaO3 perovskite synthesized via a polymerized complex route

Journal of Solid State Chemistry, Volume 178, Issue 6, June 2005, Pages 1915-1924

Quoc Nghi Pham, Murugesan Vijayakumar, Claude Bohnke, Odile Bohnke

Abstract

The synthesis of Li0.30Ca0.35TaO3 perovskite by a Pechini-type polymerizable precursor method is carefully described. The thermal decomposition of the precursor and the formation of a pure perovskite phase were investigated by means of differential thermal analysis–thermogravimetric analysis (DTA–TGA) and XRD techniques. A pure and well-crystallized phase has been obtained at a lower temperature and with a much shorter synthesis time than the phase obtained by conventional solid-state reaction method. The morphology of the powder after heating at 1300 °C was observed by laser granulometry, Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). Impedance spectroscopy data allowed us to determine the electrical properties, i.e., permittivity and dc-conductivity, of the bulk and grain boundaries. The results are discussed on the assumption of the brick layer model.

6, A new perovskite phase Li2xCa0.5−xTaO3: Li+ ion conductivity and use as pH sensor

Solid State Ionics, Volume 176, Issues 5-6, 14 February 2005, Pages 495-504

Quoc Nghi Pham, Claude Bohnke, Joël Emery, Odile Bohnke, Françoise Le Berre, Marie-Pierre Crosnier-Lopez, Jean-Louis Fourquet, Pierre Florian

Abstract

Several compounds of a new solid solution Li2xCa0.5−xTaO3 (0.05≤x≤0.25) with perovskite structure have been synthesised by classical solid state reaction. It has been found that synthesis at 1773 K followed by a quenching in air was necessary to obtain a pure perovskite phase. The cell parameters and their variation with composition x have been determined through X-ray diffraction patterns analysis. Scanning electron microscopy showed the presence of grains of 10 μm size and of aggregates of 50–100 μm thick. Impedance spectroscopy in the frequency range from 10 MHz to 1 Hz and in the temperature range from 348 to 573 K has been carried out to determine the electrical properties. A bulk dc-conductivity slightly higher than 10−6 S cm−1 has been found at 473 K. 7Li nuclear magnetic resonance relaxation times, T1 and T1ρ, vs. inverse of temperature have been measured to investigate the microscopic ionic motions of Li+ ions. Two motions of Li+ ions, a short and a long range one, are evidenced by these experiments. Furthermore, the Galvani potential of the ionic conductive membrane electrode, when put in contact with an aqueous solution, depends on the pH of the solution. The fast response on pH variation enables it then to be used as pH sensor in aqueous solutions.

7, Lithium lanthanum titanate ceramic as sensitive material for pH sensor: Influence of synthesis methods and powder grains size

Journal of the European Ceramic Society, Volume 25, Issue 12, 2005, Pages 2973-2976

Murugesan Vijayakumar, Quoc Nghi Pham, Claude Bohnke

Abstract

The lithium lanthanum titanate (LLTO), prepared by two different methods (solid state reaction and sol–gel), has been studied as sensitive element for detecting the pH variations in aqueous solutions when used as a potentiometric sensor. This property is dependent on mechanical and thermal treatments of the synthesised powder. A screening design was performed with the material obtained by solid state reaction. Several parameters (grinding time, heating rate for sintering process…) have been optimized. The main step, which increases the sensitivity, is the grinding of the powder before a heat treatment when the LLTO is synthesised by solid state reaction. We suppose that a small grains size of the powder is favourable to the pH variations sensitivity. A comparison with LLTO synthesised by the sol–gel route without grinding is also shown. The sensitivities of these two materials to the pH variations are very similar.

8, Effect of surface treatments on Li0.30Ln0.57TiO3 (Ln = La, Nd) perovskite ceramics: an X-ray photoelectron spectroscopy study

Surface Science, Volume 572, Issues 2-3, 20 November 2004, Pages 375-384

Quoc Nghi Pham, Claude Bohnke, Odile Bohnke

Abstract

To explain the sensitivity of some titanate ceramics to pH variation in aqueous solutions, the lithium lanthanum titanate (LLTO) and lithium neodymium titanate (NLTO) surfaces were analysed by X-ray photoelectron spectroscopy. The surface of LLTO was modified by chemical treatments and sputtering. XPS spectrum of LLTO exhibits the peaks of lanthanum (La 3d3/2, La 3d5/2, La 4p, La 4d), titanium (Ti 2p1/2, Ti 2p3/2) and oxygen (O 1s). However, the immersion of the ceramic in sodium hydroxide or surface sputtering affect mainly the narrow-scan spectra of oxygen (O 1s). This study reveals that an acido-basic reaction takes place in the neighbourhood of the TiO6 octahedra of the perovskite. The results also suggest that hydroxyl species may associate with lanthanum. Furthermore, the study on C 1s line rules out the assumption that View the MathML source species are involved in the pH detection.

9, Crystal structure of new Li+ ion conducting perovskites: Li2xCa0.5−xTaO3 and Li0.2[Ca1−ySry]0.4TaO3

Solid State Sciences, Volume 6, Issue 9, September 2004, Pages 923-929

Quoc Nghi Pham, Marie-Pierre Crosnier-Lopez, Françoise Le Berre, François Fauth, Jean-Louis Fourquet

Abstract

Two new solid solutions—Li2xCa0.5−xTaO3 (0.05<x<0.25) and Li0.2[Ca1−ySry]0.4TaO3 (0<y<0.15)—based on the A defective ABO3 perovskite structural type, are synthesized. The crystal structures of these Li+ ion conducting compounds are solved from synchrotron radiation and conventional X-ray powder diffraction data. The unit cells exhibit a classical orthorhombic distortion of the cubic perovskite model (space group Pnma No. 62) with parameters close to Image , 2ap, Image (ap, primitive cubic cell parameter). The distortion of the cubic aristotype arises from the three tilts system a+b−b− of the TaO6 octahedra. For the same lithium content (x=0.10), the Sr2+ substitution to Ca2+ is found to enhance the electrical conductivity by quasi-one order of magnitude (at 200 °C, bulk dc conductivity values are close to 2.3×10−6 and 1.1×10−5 S cm−1 for Li0.2Ca0.4TaO3 and Li0.2[Ca0.9Sr0.1]0.4TaO3, respectively).

Cảm ơn anh Phạm Quốc Nghị đã ủng hộ tài liệu cho thư viện Chemvn. Các bạn quan tâm truy cập http://lib.chemvn.net để download nhé.

Các bài báo trên tạp chí quốc tế:

1, Influence of the gelator structure and solvent on the organisation and chirality of self-assembling fibrillar networks

New J. Chem., 2008

Quoc Nghi Pham, Nicolas Brosse, Céline Frochot, Dominique Dumas, Alexandre Hocquet and Brigitte Jamart-Grégoire

Abstract: Chromophoric probes of naphthalimide moieties enable evaluation of their assembling behaviour photophysically through fluorescence spectroscopy and microscopy, and circular dichroism. These experiments highlight the influence of the nature of the chemical substitution of the organogelator. Very interesting results were also obtained by performing CD experiments showing that the nature of the solvent should modify the chirality of self-assembled aggregates. Highly oriented network structures were observed in the gel state and disappeared in isotropic solution. Microfibrous self-aggregation of organogels is in situ observed via fluorescence and SHG imaging and confirmed by transmission electron microscopic analysis of the dried sample.

2, Synthesis and Characterization of Nanostructured Fast Ionic Conductor Li0.30La0.56TiO3 Chem. Mater., 18 (18), 4385 -4392, 2006

Quoc Nghi Pham, Claude Bohnké, Marie-Pierre Crosnier-Lopez, and Odile Bohnké

Abstract:

The preparation of a pure and nanostructured phase of the fast lithium conductor Li0.30La0.56TiO3 at low temperature (350 C for 2 h) is reported for the first time. The synthesis has been carried out by the Pechini-type in-situ polymerizable method. It has been shown that the molar ratios ethylene glycol/citric acid and citric acid/metals, as well as the temperature, are crucial parameters during this synthesis. A careful control of the temperature during polyesterification allowed us to prepare the nanosized phase of oxide and to avoid the formation of thermally stable impurities. The crystallite size (20-30 nm) of the oxide has been determined by the analysis of the broadening of the powder X-ray diffraction lines. The particles size has been confirmed by transmission electron microscopy and the macroporous character of the powder has been evidenced by scanning electron microscopy.

3, Synthesis of the perovskite ceramic Li3xLa2/3–xTiO3 by a chemical solution route using a triblock copolymer surfactant

Journal of Sol-Gel Science and Technology, Volume 46, Number 2 / May, 2008, 137-145

Thi Ngoc Ha Le, Mickaël Roffat, Quoc Nghi Pham, Stéphanie Kodjikian, Odile Bohnke and Claude Bohnke

Abstract: The synthesis of the perovskite Li3xLa2/3–x□1/3–2xTiO3 by a chemical solution route, using a triblock copolymer surfactant, PEOn–PPOm–PEOn, is described. This titanate is a non-hygroscopic fast lithium conductor and therefore is a good candidate for electrochemical applications. It is generally prepared by a conventional solid-state reaction (SSR) method. However this synthesis method does not allow the preparation of nanopowders or the formation of thin films. For these special purposes, synthesis by a chemical solution route, with the formation of a polymeric precursor during synthesis, has been investigated. By using the above-mentioned non-ionic surfactant, the preparation of nanopowders of complex oxides can be done. Furthermore, this way of synthesis leads to the formation of an intermediate polymeric precursor which can be easily spread on substrates to obtain films. We show that the formation of a pure phase of the perovskite Li3xLa2/3–x□1/3–2xTiO3 is highly dependent on the synthesis conditions, namely the presence of water in the solvent, the EO/metal ratio, the Li+ content in the precursor and the calcination temperature. The influence of these parameters on the microstructure of the oxide is studied by X-ray diffraction, scanning electron microscopy and granulometry. A powder of Li3xLa2/3–x□1/3–2xTiO3 (x = 0.10), with an average particles size of 200 nm, has been obtained. The ionic conductivity of this oxide is the same as the one obtained with oxide prepared by SSR (a bulk conductivity of 1.4 × 10−3 S/cm at 37 °C). The ceramic obtained from this powder after sintering at 1,150 °C shows a good pH response. This material can then be used as a sensitive membrane in a potentiometric pH sensor. The presence of hydrophobic PPO groups in the polymer precursor allowed preparing films of Li3xLa2/3–x□1/3–2xTiO3 with a good adherence on Pt substrate. This kind of synthesis is then very promising to prepare micro pH sensors.

4, Potentiometric measurements and impedance characteristics of Li0.30La0.57TiO3 membrane in lithium anhydrous solutions

Quoc Nghi Pham, Odile Bohnkea and Claude Bohnke

Electrochimica Acta, Volume 51, Issue 27, 25 August 2006, Pages 6186-6193

Abstract

The potentiometric response of the Li+ ion-selective electrode based on the fast ion conductor Li3xLa2/3−xTiO3 (x = 0.10) membrane (named LLTO) as well as the impedance of the LLTO membrane/Li+ solution in either anhydrous or hydrated PC solvent have been carried out. A four-electrode configuration has been used for the investigation of the interfacial phenomenon. It has been shown that the LLTO membrane can be used to detect the Li+ activity in anhydrous solutions through a Li+ ion exchange mechanism. The potentiometric response shows a Nernstian behavior with a Li+ sensitivity of −72 mV/decade at 25 °C. This high sensitivity can be correlated to a localised hydroxylation of the oxide surface with the residual water present in the solution in combination to the Li+ exchange reaction. An apparent standard current density of 12 μA/cm2 and a charge-transfer coefficient of 0.29 have been determined. However, as water content in the electrolyte increases, the activity domain of the detection decreases to lead to the disappearance of the Li+ ion exchange mechanism in Li+ aqueous solution. This annihilation of the exchange process may be due to the predominant catalytic reaction of [Ti–O]− with H2O and/or to the formation of a water layer on the oxide surface.

5, Synthesis and electrical characterization of Li0.30Ca0.35TaO3 perovskite synthesized via a polymerized complex route

Journal of Solid State Chemistry, Volume 178, Issue 6, June 2005, Pages 1915-1924

Quoc Nghi Pham, Murugesan Vijayakumar, Claude Bohnke, Odile Bohnke

Abstract

The synthesis of Li0.30Ca0.35TaO3 perovskite by a Pechini-type polymerizable precursor method is carefully described. The thermal decomposition of the precursor and the formation of a pure perovskite phase were investigated by means of differential thermal analysis–thermogravimetric analysis (DTA–TGA) and XRD techniques. A pure and well-crystallized phase has been obtained at a lower temperature and with a much shorter synthesis time than the phase obtained by conventional solid-state reaction method. The morphology of the powder after heating at 1300 °C was observed by laser granulometry, Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). Impedance spectroscopy data allowed us to determine the electrical properties, i.e., permittivity and dc-conductivity, of the bulk and grain boundaries. The results are discussed on the assumption of the brick layer model.

6, A new perovskite phase Li2xCa0.5−xTaO3: Li+ ion conductivity and use as pH sensor

Solid State Ionics, Volume 176, Issues 5-6, 14 February 2005, Pages 495-504

Quoc Nghi Pham, Claude Bohnke, Joël Emery, Odile Bohnke, Françoise Le Berre, Marie-Pierre Crosnier-Lopez, Jean-Louis Fourquet, Pierre Florian

Abstract

Several compounds of a new solid solution Li2xCa0.5−xTaO3 (0.05≤x≤0.25) with perovskite structure have been synthesised by classical solid state reaction. It has been found that synthesis at 1773 K followed by a quenching in air was necessary to obtain a pure perovskite phase. The cell parameters and their variation with composition x have been determined through X-ray diffraction patterns analysis. Scanning electron microscopy showed the presence of grains of 10 μm size and of aggregates of 50–100 μm thick. Impedance spectroscopy in the frequency range from 10 MHz to 1 Hz and in the temperature range from 348 to 573 K has been carried out to determine the electrical properties. A bulk dc-conductivity slightly higher than 10−6 S cm−1 has been found at 473 K. 7Li nuclear magnetic resonance relaxation times, T1 and T1ρ, vs. inverse of temperature have been measured to investigate the microscopic ionic motions of Li+ ions. Two motions of Li+ ions, a short and a long range one, are evidenced by these experiments. Furthermore, the Galvani potential of the ionic conductive membrane electrode, when put in contact with an aqueous solution, depends on the pH of the solution. The fast response on pH variation enables it then to be used as pH sensor in aqueous solutions.

7, Lithium lanthanum titanate ceramic as sensitive material for pH sensor: Influence of synthesis methods and powder grains size

Journal of the European Ceramic Society, Volume 25, Issue 12, 2005, Pages 2973-2976

Murugesan Vijayakumar, Quoc Nghi Pham, Claude Bohnke

Abstract

The lithium lanthanum titanate (LLTO), prepared by two different methods (solid state reaction and sol–gel), has been studied as sensitive element for detecting the pH variations in aqueous solutions when used as a potentiometric sensor. This property is dependent on mechanical and thermal treatments of the synthesised powder. A screening design was performed with the material obtained by solid state reaction. Several parameters (grinding time, heating rate for sintering process…) have been optimized. The main step, which increases the sensitivity, is the grinding of the powder before a heat treatment when the LLTO is synthesised by solid state reaction. We suppose that a small grains size of the powder is favourable to the pH variations sensitivity. A comparison with LLTO synthesised by the sol–gel route without grinding is also shown. The sensitivities of these two materials to the pH variations are very similar.

8, Effect of surface treatments on Li0.30Ln0.57TiO3 (Ln = La, Nd) perovskite ceramics: an X-ray photoelectron spectroscopy study

Surface Science, Volume 572, Issues 2-3, 20 November 2004, Pages 375-384

Quoc Nghi Pham, Claude Bohnke, Odile Bohnke

Abstract

To explain the sensitivity of some titanate ceramics to pH variation in aqueous solutions, the lithium lanthanum titanate (LLTO) and lithium neodymium titanate (NLTO) surfaces were analysed by X-ray photoelectron spectroscopy. The surface of LLTO was modified by chemical treatments and sputtering. XPS spectrum of LLTO exhibits the peaks of lanthanum (La 3d3/2, La 3d5/2, La 4p, La 4d), titanium (Ti 2p1/2, Ti 2p3/2) and oxygen (O 1s). However, the immersion of the ceramic in sodium hydroxide or surface sputtering affect mainly the narrow-scan spectra of oxygen (O 1s). This study reveals that an acido-basic reaction takes place in the neighbourhood of the TiO6 octahedra of the perovskite. The results also suggest that hydroxyl species may associate with lanthanum. Furthermore, the study on C 1s line rules out the assumption that View the MathML source species are involved in the pH detection.

9, Crystal structure of new Li+ ion conducting perovskites: Li2xCa0.5−xTaO3 and Li0.2[Ca1−ySry]0.4TaO3

Solid State Sciences, Volume 6, Issue 9, September 2004, Pages 923-929

Quoc Nghi Pham, Marie-Pierre Crosnier-Lopez, Françoise Le Berre, François Fauth, Jean-Louis Fourquet

Abstract

Two new solid solutions—Li2xCa0.5−xTaO3 (0.05<x<0.25) and Li0.2[Ca1−ySry]0.4TaO3 (0<y<0.15)—based on the A defective ABO3 perovskite structural type, are synthesized. The crystal structures of these Li+ ion conducting compounds are solved from synchrotron radiation and conventional X-ray powder diffraction data. The unit cells exhibit a classical orthorhombic distortion of the cubic perovskite model (space group Pnma No. 62) with parameters close to Image , 2ap, Image (ap, primitive cubic cell parameter). The distortion of the cubic aristotype arises from the three tilts system a+b−b− of the TaO6 octahedra. For the same lithium content (x=0.10), the Sr2+ substitution to Ca2+ is found to enhance the electrical conductivity by quasi-one order of magnitude (at 200 °C, bulk dc conductivity values are close to 2.3×10−6 and 1.1×10−5 S cm−1 for Li0.2Ca0.4TaO3 and Li0.2[Ca0.9Sr0.1]0.4TaO3, respectively).

Anh Nguyễn Chí Sơn, BM Hóa Lý, vừa ủng hộ thư viện ChemVN Master thesis (cả 2 bản tiếng Anh và Tiếng Việt) cùng 3 bài báo trên các journal. Nick trên 4rum của anh Sơn là ncson, hiện nay anh tạm thời quy ẩn, nên nhờ mình up hộ lên 4rum. Tháng 8 năm nay anh Sơn sẽ sang học PhD bên USA (University of California, Berkeley). Chúc anh Sơn thành công và đóng góp nhiều paper nữa cho ChemVN. BM cho các bài báo vào folder Hóa Tính toán nhé.

Master Thesis: Linear Dichroism Spectroscopic and Theoretical Investigations of the compound Emodin

Author: Nguyen Chi Son Roskilde University, Denmark Issue date: 2004

Abstract: The LD UV-VIS spectra of Emodin (1,3,8-trihydroxy-6-methyl anthraquinone) in stretched PE and PVA have been recorded and analysed. Orientation factor of the observed electronic transition were determined through stepwise reduction. The electronic transition moment direction of observed transition is determined by the assumption of molecule has Cs symmetry. The observed electronic transition moment directions belong to the “long” and “short” molecular symmetry axes. This information leads to the conclusion that Emodin still remembers the exited states of parent molecule, Chrysazin. When changing from PE solvent to PVA solvent, almost electronic transitions have small red shift by 200 – 500 cm-1, except a strong band at 44500 cm-1 don’t move anymore, the electronic transition moment directions of observed transitions still remain.

The LD UV-VIS spectra of Emodin anion in stretched PVA also have been recorded and analysed. The electronic transitions of anion are completely different the electronic transitions of neutral molecule because of redistribution of negative charge. The observed electronic transition moment directions do not belong to the “long” and “short” molecular symmetry axes.

The TD-DFT calculation, B3LYP/6-31G+(d,p)//B3LYP/6-31G(d,p), has a good agreement to the assignment of observed transitions in both transitions and its moment directions.

Các bài báo trên tạp chí quốc tế:

1, A computational study of halomethyllithium carbenoid mixed aggregates with lithium halides and lithium methoxide

Lawrence M. Pratt, Shayla Merry, Son Chi Nguyen, Phung Quan, B.T. Thanh

Tetrahedron, Volume 62, Issue 47, 20 November 2006, Pages 10821-10828

Abstract Density functional theory calculations were used to examine the formation of lithium halide and lithium alkoxide mixed aggregates with halomethyllithium carbenoids. These mixed aggregates may be the important intermediates in carbenoid reactions where lithium halides are formed as byproducts, or when the mixture has been exposed to small amounts of air. The calculations showed that in the gas phase and in THF solution, mixed dimers, trimers, and tetramers may coexist with free lithium carbenoids, depending on the lithium salt. The calculations also indicated that mixed aggregates may influence the activation free energies of cyclopropanation reactions of lithium carbenoids.

2, Electronic states of emodin and its conjugate base. Synchrotron linear dichroism spectroscopy and quantum chemical calculations

Nguyen Chi Son, Bjarke Knud Vilster Hansen, Søren Vrønning Hoffmann and Jens Spanget-Larsen

Submitted to Physical Chemistry Chemical Physics (PCCP)

Abstract: The electronic transitions of emodin (1,3,8-trihydroxy-6-methyl-9,10-anthraquinone, E) and its conjugate base (3-oxido-6-methyl-1,8-dihydroxy-9,10-anthraquinone, Ecb) were investigated by UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched poly(vinylalcohol). The experiments in the UV region were performed with synchrotron radiation, thereby obtaining significantly improved signal to noise ratio compared with traditional technology. The LD spectra provided information on the polarization directions of the observed transitions, thereby leading to resolution of otherwise overlapping, differently polarized transitions. The investigation was supported by PCM-TD-DFT calculations; a mixed discrete/continuum solvation model was applied in the case of the strongly solvated Ecb anion. The calculations led to excellent agreement with the observed transitions, resulting in the assignment of at least 7 excited electronic states in the region 15000 – 50000 cm-1 for each species. A recent assignment of the absorption spectrum of E to a superposition of contributions from 9,10- and 1,10-anthraquinoid tautomeric forms was not supported by the results of the present investigation.

3, Calculation of the solvation state of organolithium compounds: Effects of basis sets and electron correlation methods.

Lawrence M. Pratt, Darrel Jones, Andrea Sease, Donta Busch, Emmanuel Faluade, Son C. Nguyen, Bui T. Thanh

Accepted in International Journal of Quantum Chemistry, 2008

Abstract: The free energies of successive solvation of organolithium species by THF ligands was examined by DFT and ab initio methods. The popular B3LYP method using three different basis sets, and the MPW1PW91/6-31+G(d) DFT method, were compared to MP2 calculations, and when possible, to the G3MP2 method. The DFT methods generally underestimated the exergonic free energies of solvation compared to MP2 and G3MP2.

Cảm ơn thầy Nguyễn Chí Sơn đã đóng góp tài liệu cho thư viện Chemvn. Các bạn quan tâm có thể vào http://lib.chemvn.net để download nhé.

Master Thesis: Linear Dichroism Spectroscopic and Theoretical Investigations of the compound Emodin

Author: Nguyen Chi Son Roskilde University, Denmark Issue date: 2004

Abstract: The LD UV-VIS spectra of Emodin (1,3,8-trihydroxy-6-methyl anthraquinone) in stretched PE and PVA have been recorded and analysed. Orientation factor of the observed electronic transition were determined through stepwise reduction. The electronic transition moment direction of observed transition is determined by the assumption of molecule has Cs symmetry. The observed electronic transition moment directions belong to the “long” and “short” molecular symmetry axes. This information leads to the conclusion that Emodin still remembers the exited states of parent molecule, Chrysazin. When changing from PE solvent to PVA solvent, almost electronic transitions have small red shift by 200 – 500 cm-1, except a strong band at 44500 cm-1 don’t move anymore, the electronic transition moment directions of observed transitions still remain.

The LD UV-VIS spectra of Emodin anion in stretched PVA also have been recorded and analysed. The electronic transitions of anion are completely different the electronic transitions of neutral molecule because of redistribution of negative charge. The observed electronic transition moment directions do not belong to the “long” and “short” molecular symmetry axes.

The TD-DFT calculation, B3LYP/6-31G+(d,p)//B3LYP/6-31G(d,p), has a good agreement to the assignment of observed transitions in both transitions and its moment directions.

Các bài báo trên tạp chí quốc tế:

1, A computational study of halomethyllithium carbenoid mixed aggregates with lithium halides and lithium methoxide

Lawrence M. Pratt, Shayla Merry, Son Chi Nguyen, Phung Quan, B.T. Thanh

Tetrahedron, Volume 62, Issue 47, 20 November 2006, Pages 10821-10828

Abstract Density functional theory calculations were used to examine the formation of lithium halide and lithium alkoxide mixed aggregates with halomethyllithium carbenoids. These mixed aggregates may be the important intermediates in carbenoid reactions where lithium halides are formed as byproducts, or when the mixture has been exposed to small amounts of air. The calculations showed that in the gas phase and in THF solution, mixed dimers, trimers, and tetramers may coexist with free lithium carbenoids, depending on the lithium salt. The calculations also indicated that mixed aggregates may influence the activation free energies of cyclopropanation reactions of lithium carbenoids.

2, Electronic states of emodin and its conjugate base. Synchrotron linear dichroism spectroscopy and quantum chemical calculations

Nguyen Chi Son, Bjarke Knud Vilster Hansen, Søren Vrønning Hoffmann and Jens Spanget-Larsen

Submitted to Physical Chemistry Chemical Physics (PCCP)

Abstract: The electronic transitions of emodin (1,3,8-trihydroxy-6-methyl-9,10-anthraquinone, E) and its conjugate base (3-oxido-6-methyl-1,8-dihydroxy-9,10-anthraquinone, Ecb) were investigated by UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched poly(vinylalcohol). The experiments in the UV region were performed with synchrotron radiation, thereby obtaining significantly improved signal to noise ratio compared with traditional technology. The LD spectra provided information on the polarization directions of the observed transitions, thereby leading to resolution of otherwise overlapping, differently polarized transitions. The investigation was supported by PCM-TD-DFT calculations; a mixed discrete/continuum solvation model was applied in the case of the strongly solvated Ecb anion. The calculations led to excellent agreement with the observed transitions, resulting in the assignment of at least 7 excited electronic states in the region 15000 – 50000 cm-1 for each species. A recent assignment of the absorption spectrum of E to a superposition of contributions from 9,10- and 1,10-anthraquinoid tautomeric forms was not supported by the results of the present investigation.

3, Calculation of the solvation state of organolithium compounds: Effects of basis sets and electron correlation methods.

Lawrence M. Pratt, Darrel Jones, Andrea Sease, Donta Busch, Emmanuel Faluade, Son C. Nguyen, Bui T. Thanh

Accepted in International Journal of Quantum Chemistry, 2008

Abstract: The free energies of successive solvation of organolithium species by THF ligands was examined by DFT and ab initio methods. The popular B3LYP method using three different basis sets, and the MPW1PW91/6-31+G(d) DFT method, were compared to MP2 calculations, and when possible, to the G3MP2 method. The DFT methods generally underestimated the exergonic free energies of solvation compared to MP2 and G3MP2.

Đáp ứng lời kêu gọi của ban quản trị diễn đàn, lipid70 xin đóng góp 2 bài báo nhỏ nhằm xây dựng chủ đề này ngày càng hưng thịnh hơn. Bluemonster: Đã nhận các file, BM delete file attach nhé !

Bạn lipid70 hiện đang là giảng viên Khoa Khoa học Cơ bản, Trường Đại học Y Dược TpHCM. Nhiệt liệt chào mừng bạn tham gia và đóng góp cho Diễn đàn Hóa học ChemVN. Chúc bạn sớm tìm được học bổng PhD như ý muốn.

Cảm ơn anh Nguyễn Thành Trung - lipid70 đã đóng góp tài liệu cho thư viện Chemvn. Các bạn quan tâm hãy vào http://lib.chemvn.net để download nhé.

1. Preparation and structural characterization of a new class of stable thioetones: ortho-hydroxythioacetophenones

Trung Thanh Nguyen, Thach Ngoc Le, Poul Erik Hansen and Fritz Duus

Tetrahedron Letters 47 (2006) 8433–8435

Abstract: Ortho-hydroxythioacetophenone and four structurally related ortho-hydroxyaryl methyl thioketones have been prepared from the corresponding ketones by reaction with gaseous H2S and HCl in ethanol under strictly controlled reaction conditions. The remarkable stability of the new monomeric thioketones seems to be due to a strong intramolecular O-H…S=C hydrogen bonding.

2. Intramolecular hydrogen bonding of novel o-hydroxythioacetophenones and related compounds evaluated by deuterium isotope effects on (13)C chemical shifts Trung Thanh Nguyen, Thach Ngoc Le, Fritz Duus, Bjarke K. V. Hansen and Poul Erik Hansen

Magn. Reson. Chem. 2007; 45: 245–252

Abstract: A new class of compounds, the 2-hydroxythioacetophenones, and related compounds have recently been synthesized. The hydrogen-bond system has been characterized by NMR chemical shifts and deuterium isotope effects on these as well as by DFT calculations. Use of solid-state (13)C NMR has enabled measurements of the intrinsic deuterium isotope effects of the most abundant tautomer of bt:)-thioxoketones. The compounds show very interesting long-range deuterium isotope effects on the thiocarbonyl carbon. The intramolecular hydrogen bonds of o-hydroxythioacetophenones are found to be slightly stronger than those of the corresponding acetophenones. The reactivity and stability of the compounds can be related to hydrogen bonding and to the presence of electron donating substituents.

Anh Cổ Thanh Thiện, đã lấy bằng PhD ở South Korea, hiện nay đang công tác tại Viện Khoa học Vật liệu Ứng Dụng TpHCM. Anh Thiện ủng hộ 5 bài báo cho Thư viện ChemVN. BM cho các bài báo vào folder Hoá Xúc tác nhé.

1, 1,2-Ferrocenediylazaphosphinines 3: A New Class of Planar Chiral Ligands for Cu-Catalyzed Cyclopropanation

Seung Hwan Paek, Thanh-Thien Co, Dong Ho Lee, Yu Chul Park, and Tae-Jeong Kim

Bull. Korean Chem. Soc. 2002, Vol. 23, No. 12, 1702

Abstract:

The synthesis and catalytic application of a new class of planar chiral ferrocenes, 1,2-ferrocenediylazaphosphinines (1 and 2) are described. They are powerful ligands for the copper(I)-catalyzed asymmetric cyclopropanation of a range of alkenes with diazo esters to exhibit an exceptionally high degree of diastereoselectivity (~100% de) in favor of trans isomers, regardless the structure of the olefins and the diazo compounds. Comparative studies between 1 and 2 reveal that the former works better in terms of diastereocontrol. In contrast, however, enantioselectivity is low with both 1 and 2 as a whole although, in certain cases with a proper combination of the olefin and the diazo ester, high optical yields (up to 100% ee) can be achieved. Other reaction parameters such as the reaction temperature and the structure of the ligand do exhibit some influence, although infinitestimal, on both chemical and optical yields. 2, Chiral [Iminophosphoranyl]ferrocenes: Synthesis, Coordination Chemistry, and Catalytic Application

Thanh Thien Co, Sang Chul Shim, Chan Sik Cho, Dong-Uk Kim, and Tae-Jeong Kim

Bull. Korean Chem. Soc. 2005, Vol. 26, No. 9, 1359

Abstract:

A series of new chiral [iminophosphoranyl]ferrocenes, {η5-C5H4-(PPh2=N-2,6-R2-C6H3)}Fe{η5-C5H3-1-PPh2-2-CH(Me)NMe2} (1: R = Me, iPr), {η5-C5H4-(PPh2=N-2,6-R21-C6H3)}Fe{η5-C5H3-1-(PPh2=N-2,6-R2-C6H3)-2-CH(Me)R2} (2: R1 = Me, Pr; R2 = NMe2, OMe), and (η5-C5H5)Fe{η5-C5H4-1-PR2-2-CH(Me)N=PPh3} (3:R = Ph, C6H11) have been prepared from the reaction of [1,1’-diphenylphosphino-2-(N,N-dimethylamino) ethyl]ferrocene with arylazides (1 & 2) and the reaction of phosphine dichlorides (R3PCl2) with [1,1’- diphenylphosphino-2-aminoethyl]ferrocene (3), respectively. They form palladium complexes of the type [Pd(C3H5)(L)]BF4 (4-6: L = 1-3), where the ligand (L) adopts an η2-N,N (2) or η2-P,N (3) as expected. In the case of 1, a potential terdentate, an η2-P,N mode is realized with the exclusion of the ?P=NAr group from the coordination sphere. Complexes 4-6 were employed as catalysts for allylic alkylation of 1,3-diphenylallyl acetate leading to an almost stoichiometric product yield with modest enantiomeric excess (up to 74% ee). Rh(I)-complexes incorporating 1-3 were also prepared in situ for allylic alkylation of cinnamyl acetate as a probe for both regio- and enantioselectivities of the reaction. The reaction exhibited high regiocontrol in favor of a linear achiral isomer regardless of the ligand employed.

3, Chiral (iminophosphoranyl)ferrocenes: highly efficient ligands for rhodium- and iridium-catalyzed enantioselective hydrogenation of unfunctionalized olefins Thanh Thien Co and Tae-Jeong Kim

Chem.Commun., 2006, 3537–3539

Abstract:

A series of chiral (iminophosphoranyl)ferrocenes (1–3) are highly efficient ligands for Rh- and Ir-catalyzed hydrogenation of a number of unfunctionalized olefins; almost perfect enantiomeric excesses (up to 99% ee) have been achieved under mild reaction conditions.

4, 1,2-Ferrocenediylazaphosphinines: An Unusual Coordination Behavior and Application to Allylic Alkylation

Thanh Thien Co, Seung Whan Paek, Sang Chul Shim, Chan Sik Cho, and Tae-Jeong Kim

Organometallics 2003, 22, 1475 - 1482

Abstract:

The reaction of 1,2-ferrocenediylazaphosphinines (1a, R1 = H; 1b, R1 = Me; 1c, R1 = Ph) with M(CO)6 (M = Mo, W), MX(CO)5 (M = Mn, Re; X = Br, Cl), and [Pd(3-C3H5)Cl]2 shows a strong tendency to adopt an unusual chelating bidentate coordination through nitrogen and the carbonyl oxygen, yielding M(2-N,O)(CO)4 (2, M = Mo; 3, M = W), M(2-N,O)(X)(CO)3 (6, M = Mn, X = Br; 7, M = Re, X = Cl), and [Pd(2-N,O)(3-C3H5)]BF4 (after treatment with AgBF4) (8), respectively. X-ray crystallographic structure determinations of 3a (R1 = H) and 8a (R1 = H) show the formation of a five-membered metallacycle with the distance of the metal-carbonyl oxygen bond being shorter than that of the metal-nitrogen bond in both compounds. The complexes 2 and 3 further undergo oxidative addition with allyl iodide to yield the corresponding M(II) complexes of the type [M(2-N,O)( 3-C3H5)(I)(CO)2] (4, M = Mo; 5, M = W). Complexes 2-5 and 8 were employed as catalysts for nucleophilic allylic substitution of allyl acetates as a probe for both regio- and enantioselectivities of the reaction. All reactions involving unsymmetrical allyl acetates (E)-RCH=CHCH2OAc (R = Pr, Ph) led exclusively to the formation of achiral linear product (E)-RCH=CHCH2Nu regardless of the type of catalysts, the ligand, or the allyl substrate employed. One exception to the above statement is the observation that Mo- and W-based catalysts (2-5) are totally inactive toward the allylic substitution of cinnamyl acetate (R = Ph). Asymmetric allylic alkylation of a symmetrically 1,3-disubstituted substrate, PhCH=CHCH(OAc)Ph, is accomplished only by Pd-catalysts (8) with enantiomeric excesses up to 50% ee.

5, Chiral (Iminophosphoranyl)ferrocenes: A New Class of Practical Ligands for Rhodium-Catalyzed Asymmetric Hydrogenation Thanh Thien Co, Sang Chul Shim, Chan Sik Cho, and Tae-Jeong Kim

Organometallics, 24 (20), 4824 -4831, 2005

Abstract:

A series of new chiral (iminophosphoranyl)ferrocenes, {5-C5H4-(PPh2=N-2,6-R2-C6H3)}Fe{5-C5H3-1-PPh2-2-CH(Me)(Y)} (1a, Y = NMe2, R = Me; 1b, Y = NMe2, R = iPr; 1c, Y = OMe, R = iPr), {5-C5H4-(PPh2=N-2,6-R2-C6H3)}Fe{5-C5H3-1-(PPh2=N-2,6-R2-C6H3)-2-CH(Me)(Y)} (2a, R = Me, Y = NMe2; 2b, R = iPr, Y = NMe2,; 2c, R = Me, Y = OMe), and (5-C5H5)Fe{5-C5H4-1-PR2-2-CH(Me)N=PPh3} (3a, R = Ph; 3b, R = C6H11), have been prepared from the reaction of 1,1’-bis(diphenylphosphino)-2-[(dimethylamino)ethyl]ferrocene with aryl azides (1 and 2) and the reaction of phosphine dichlorides (R3PCl2) with 1,1’-bis(diphenylphosphino)-2-(aminoethyl)ferrocene (3), respectively. They form rhodium complexes of the type [Rh(NBD)(L)]ClO4 (4-6; L = 1-3), where the ligand (L) adopts an 2(N,N) (2) or 2(P,N) mode (3), as expected. In the case of 1, a potential tridentate species, however, a chelating bidentate mode through the -CH(Me)NMe2 and -PPh2 groups is realized with the exclusion of the -P=NAr group from the coordination sphere, as confirmed by the X-ray crystal structure of [Rh(NBD)(1b)]ClO4 (4b). The new ligands (1-3) exhibit exceptionally high enantioselectivity (up to 99%) and catalytic activity in the Rh-catalyzed asymmetric hydrogenation of (E)-2-methylcinnamic acid, (Z)-2-acetamidocinnamate, and (Z)-2-acetamidoacrylate.

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1, Toward a Better Understanding on the Mechanism of Ortholithiation. Tuning of Selectivities in the Metalation of meta-Anisic Acid by an Appropriate Choice of Base

Thi-Huu Nguyen, Nguyet Trang Thanh Chau, Anne-Sophie Castanet, Kim Phi Phung Nguyen, and Jacques Mortier

Org. Lett., 7 (12), 2445 -2448, 2005

Abstract:

If employed in THF at 0 C, LTMP metalates meta-anisic acid at the doubly activated position. In contrast, n-BuLi/t-BuOK deprotonates position C-4 preferentially at low temperature. Functionalization at C-6 requires protection of the C-2 site beforehand. As a result of these findings, a new mechanism is proposed for the heteroatom-directed ortholithiation of aromatic compounds.

2, First General, Direct, and Regioselective Synthesis of Substituted Methoxybenzoic Acids by Ortho Metalation

Thi-Huu Nguyen, Nguyet Trang Thanh Chau, Anne-Sophie Castanet, Kim Phi Phung Nguyen, and Jacques Mortier

J. Org. Chem., 72 (9), 3419 -3429, 2007

Abstract:

New general methodology of value in aromatic chemistry based on ortho-metalation sites in o-, m-, and p-anisic acids (1-3) (Scheme 1) is described. The metalation can be selectively directed to either of the ortho positions by varying the base, metalation temperature, and exposure times. Metalation of o-anisic acid (1) with s-BuLi/TMEDA in THF at -78 C occurs exclusively in the position adjacente to the carboxylate. On the other hand, a reversal of regioselectivity is observed with n-BuLi/t-BuOK. With LTMP at 0 C, the two directors of m-anisic acid (2) function in concert to direct introduction of the metal between them while n-BuLi/t-BuOK removes preferentially the proton located ortho to the methoxy and para to the carboxylate (H-4). s-BuLi/TMEDA reacts with p-anisic acid (3) exclusively in the vicinity of the carboxylate. According to these methodologies, routes to very simple methoxybenzoic acids with a variety of functionalities that are not easily accessible by other means have been developed.