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Theoretical studies on the spectroscopic properties and the substituent effects of pyridyl triazole Os(Ⅱ) complexes

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Science china chemistry 2009年第3期52卷 261-265页

作者： WU YuHui, ZHOU Xin & ZHANG HongXing state key laboratory of Theoretical and Computational chemistry, institute of Theoretical chemistry, Jilin university, Changchun 130023, china state key laboratory of Theoretical and Computational chemistry Institute of Theoretical Chemistry Jilin University Changchun China

To explore the spectroscopic properties of pyridyl triazole Os(Ⅱ) complexes and how the substituent effects affect the spectroscopic properties of [Os(ptz)2L2] (L=PH3; ptzH=(2-pyridyl)-1,2,4-triazole) (1), [Os(bptz)2L2] (bptzH=3-tert-butyl-5-(2-pyridyl)-1,2,4-triazole) (2), [Os(fptz)2L2] (fptzH=3- (trifluoreomethyl)- 5-(2-pyridyl)-1,2,4-triazole) (3), and [Os(fbtz)2L2] (fbtzH=3-(trifluoreomethyl)-5-(4-tert-butyl- 2-pyridyl)-1,2, 4-triazole) (4), the density functional theory (DFT) method at the B3LYP level was used to optimize the geometrical structures in the ground and excited state. The absorption and emission properties of the dichloromethane solution were predicted at the time-dependent density functional theory (TD-DFT, B3LYP) level associated with the PCM solvent effect model, the transitions characters of them were assigned. Important correlations between substituent effects and emission spectra and the quantum yield have been obtained by comparing and analyzing the calculated results.

关键词： pyridyl triazole Os(Ⅱ) complexes excited state density functional theory TD-DFT substituent effects

Influences of low-Ti substitution for La and Mg on the electrochemical and kinetic characteristics of AB_3-type hydrogen storage alloy electrodes

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Science china(Technological Sciences) 2010年第1期53卷 242-247页

作者： DONG ZhenWei1,2,WU YaoMing1,MA LiQun2,SHEN XiaoDong2 & WANG LiMin1 1 state key laboratory of Rare Earth Resource Utilization,Changchun institute of Applied chemistry,Chinese Academy of Sciences,C hangchun 130022,china 2 College of Material Science and Engineering,nanjing university of Technology,nanjing 210009,china state key laboratory of Rare Earth Resource Utilization Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun China College of Material Science and Engineering Nanjing University of Technology Nanjing China

The(La0.67Mg0.33)1-xTixNi2.75Co0.25(x = 0,0.05,0.10,0.15 and 0.20,at%) alloys were synthesized by arc melting and subsequent heat solid-liquid diffusing *** structure,electrochemical properties and kinetic characteristics of the alloys were investigated *** results showed that all the alloys mainly consisted of the(La,Mg)Ni3,LaNi5 phases,and the lattice parameters and the cell volumes of the(La,Mg)Ni3 and LaNi5 phases decreased with increasing Ti *** alloy electrodes could be activated to reach their maximum discharge capacity within five *** cycle life after 100 charge/discharge cycles(C100/Cmax) and the high-rate dischargeability at a discharge current density of 1200 mA/g first increased and then *** the results showed that low-Ti content in AB3-type hydrogen storage alloys was beneficial to improvements of the overall electrochemical properties,and the optimum overall electrochemical performance of the alloy electrodes was obtained when x = 0.05.

关键词： AB3-type alloy metal hydride electrode microstructure electrochemical property kinetic characteristic

STUDY　ON　COMPOSITION　AND　STABILITY　CONSTANTS　OF　THE　INCLUSION　COMPOUNDS　OF　β－CYCLODEXTRIN　WITH　DIPHENYL　AND　ITS　DERIVATIVES　BY　NMR

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Chinese Chemical Letters 1994年第12期5卷 1045-1046页

作者： Le Xin SONG Xiao Yuan CHEN Qin Jing MENG Xiao Zeng YOU (coordination chemistry institute, state key laboratory. nanjing university 2.0093)

The composition and stability constants of 2:1 inclusion compounds of β-Cyclodextrin (β-CD ) with guest molecules were obtained approximately by NMR method,for the first time, through changes of chemical shifts for H-3 of β-CD cavity. The guest molecules in the present work are diphenyl and its derivatives (p-hydroxydiphenyl; 2,2'-dihydroxydiphenyl;4,4'-dihydroxydiphenyl ).

关键词： NMR AND BY ITS

RUTHENIUM　coordination　COMPOUBNDS　WITH　POLYPYRIDINES　Ⅳ　SYNTHESIS　AND　CHARACTERIZATION　OF　（2－PHENYL）IMIDAZO［f］　1，　10－PHENANTHROLINE　AND　THEIR　Ru（Ⅱ）　coordination　COMPOUNDS

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Chinese Chemical Letters 1995年第10期6卷 893-896页

作者： Jian Zhong WU Lei WANG Guang YANG Tian Xian ZENG Lisng Nian JI (Department of chemistry,Zhongshan university,Guangzhou 510275)(state key laboratory of coordination chemistry,nanjing university, nanjing 210008)

Two new polypyridine ligands. imidazo[f] 1, 10-phenanthroline(IP)and 2-phenyl-imidazo[f]1,10-phenanthroline (PIF) and their Ru (Ⅱ)mixedtype coordination compounds together with 2,2'-bipyridine(bpy)and1, 10-phenanthroline(phen)are synthesised and charaeterized by elementalanalyses meltion points ,electronic absorption,IR,emission spectra and eyclic voltammetry.

关键词： Ru THEIR PHENANTHROLINE COMPOUNDS CHARACTERIZATION AND

Antitumor and Nuclease Activities of Metal Complexes

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Antitumor and Nuclease Activities of Metal Complexes

NEW KIND OF OPTICAL LIMITING MATERIALS: SYNTHESISAND OPTICAL LIMITING EFFECT OF TWO NEW NICKEL COMPLEXES OF A MORE FIXED MULTI SULFUR 1,2 DITHIOLENE LIGAND

第四届全国化学生物学学术会议暨国际化学与生物/医学交叉研讨会

作者： Zijian Guo state key laboratory of coordination chemistry, Department of chemistry, nanjing university, nanjing 2.0093, china

The side effects of the current clinic drugs have stimulated the research on the novel platinum-based antitumor complexes. Previous studies have shown that the introduction of bulky ligands in Pt(II) can potentiate the antitumor activity of Pt(II) complexes with trans-geometry. Several possibilities may be related

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cnki会议

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南京大学学报(自然科学) 1999年第5期 619-622页

作者： Bai Junfeng 1) Zuo Jinglin 1) Jin Rui 1) Shen Zhen 1) Tan Weilian 2) Wei Ji 2) You Xiaozeng 1) (1)coordination chemistry institute,state key laboratory of coordination chemistry, nanjing university,2.0093, N

Ｒｅｃｅｎｔｌｙ，ｏｐｔｉｃａｌｌｉｍｉｔｉｎｇ（ＯＬ）ｍａｔｅｒｉａｌｓｈａｖｅｂｅｅｎｉｎｔｅｎｓｉｖｅｌｙａｎｄｗｉｄｅｓｐｒｅａｄｓｔｕｄｉｅｄｄｕｅｔｏｔｈｅｉｒｐｏｔｅｎｔｉａｌａｐｐｌｉｃａｔｉｏｎｓｉ... 详细信息

Ｒｅｃｅｎｔｌｙ，ｏｐｔｉｃａｌｌｉｍｉｔｉｎｇ（ＯＬ）ｍａｔｅｒｉａｌｓｈａｖｅｂｅｅｎｉｎｔｅｎｓｉｖｅｌｙａｎｄｗｉｄｅｓｐｒｅａｄｓｔｕｄｉｅｄｄｕｅｔｏｔｈｅｉｒｐｏｔｅｎｔｉａｌａｐｐｌｉｃａｔｉｏｎｓｉｎｔｈｅｐｒｏｔｅｃｔｉｏｎｏｆｏｐｔｉｃａｌｓｅｎｓｏｒｓａｎｄｈｕｍａｎｅｙｅｓｆｒｏｍｈｉｇｈｉｎｔｅｎｓｉｔｙｌａｓｅｒｂｅａｍｓｂａｓｅｄｏｎｖａｒｉｏｕｓｍｅｃｈａｎｉｓｍｓｉｎｃｌｕｄｉｎｇｎｏｎｌｉｎｅａｒａｂｓｏｒｐｔｉｏｎａｎｄｒｅｆｒａｃｔｉｏｎａｎｄｏｐｔｉｃａｌｅｘｃｉｔｅｄｓｔａｔｅａｂｓｏｒｐｔｉｏｎ．Ｔｈｅｍｏｓｔｆｒｅｑｕｅｎｔｌｙｒｅｐｏｒｔｅｄａｒｅｆｕｌｌｅｒｅｎｅｓ（Ｃ６０）［１］，ｐｈｔｈａｌｏｃｙａｎｉｎｅｃｏｍｐｌｅｘｅｓ［２］ａｎｄｓｏｍｅｉｎｏｒｇａｎｉｃｃｌｕｓｔｅｒｓ［３，４］．Ａｇｏｏｄｏｐｔｉｃａｌｌｉｍｉｔｅｒｓｈｏｕｌｄｈａｖｅｔｗｏｃｈａｒａｃｔｅｒｉｓｔｉｃｓ：（１）ｌａｒｇｅｔｒａｎｓｍｉｓｓｉｏｎａｔｌｏｗｉｎｔｅｎｓｉｔｉｅｓｆｏｌｌｏｗｅｄｂｙｌｏｗｔｒａｎｓｍｉｓｓｉｏｎａｔｈｉｇｈｉｎｔｅｎｓｉｔｉｅｓ；（２）...

关键词： optical limiting materials systhesis nickel dithiolenes

The developmental trend of labrum and median eyes of Orsten-type preserved Phosphatocopina (Crustacea)

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Science china Earth Sciences 2010年第1期53卷 18-26页

作者： LIU Zheng 1,2 & DONG XiPing 1,2 1 School of Earth and Space Sciences,Peking university,Beijing 100871,china 2 state key laboratory of Palaeobiology and Stratigraphy,nanjing institute of Geology and Palaeontology,Chinese Academy of Sciences,nanjing 210008,china School of Earth and Space Sciences Peking University Beijing China state key laboratory of Palaeobiology and Stratigraphy Nanjing Institute of Geology and Palaeontology Chinese Academy of Sciences Nanjing China

The Phosphatocopina (Crustacea,Arthropoda) is an important group of 'Orsten-type' preserved *** is resolved as the sister-group of *** we study the labrum,the median eyes,and the inner lamella of Phosphatocopina based on the selected specimens respectively from western Hunan,South china,and *** labrum characters of different species exhibit interspecific *** ratio of labrum length/shield length is significant to the reconstruction of the ontogeny of *** labrum characters should be introduced to the diagnosis of *** the earliest growth stage,the median eyes were inconspicuous,almost as flat as the other area of the ***,with the growth of the individuals they became *** were two obviously concave structures on the ventral side of the hypostome in later stages,which were the positions where the median eyes should have been *** addition,the two modes of preservation of the inner lamella,i.e.,that of shrinking and that of bulging up,are interpreted as the preservational artifact herein.

关键词： Phosphatocopina Crustacea Orsten-type preservation morphology ontogeny Cambrian South china Sweden

Transition metal coordination polymers with polycarboxylic acid as bridging ligands:Synthesis and structure characterization of[Fe(μ_(4)-bta)_(0.5)(phen)(OH)]_(n)

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Science china chemistry 2004年第1期47卷 10-16页

作者： XU Jiqing, CHU Deqing, YU Jiehui, WANG Tiegang & TANG AoqingCollege of chemistry and state key laboratory of Inorganic Synthesis and Preparative chemistry, Jilin university, Changchun 130023, china institute of Theoretical chemistry, Jilin university, Changchun 130023, china College of chemistry and state key laboratory of Inorganic Synthesis and Preparative chemistry Jilin University Changchun China institute of Theoretical chemistry Jilin University Changchun China

A new 2D (two-dimensional) coordination polymer, [Fe(μ4-bta)o.5(phen)(OH)]n (1), has been hydrothermally synthesized with FeCl3 6H2, Na4bta (h4bta = 1,2,4,5-benzentetracarboxylic acid), 1,10-phen (1,10-phenanthroline) and H2O as raw materials. The crystals of the compound belong to monoclinic P21/n space group, a = 1.0129(2) nm, b = 0.9265(2) nm, c = 1.5696(3) nm, β=91.37(3)°V=1.4721(5) nm3,Z=3, final R1=0.0292, wR 2=0.0798 for 2572 [/>2σ(/)] observed reflections. The result of structure determination shows that in the compound each bta ligand is connected with four Fe3, forming a new μ4-coordination mode. Four deprotonated carboxylic groups of bta link to Fe3 ions alternatively through monodentate and bidentate coordination fashion, constructing 2D layer network. The measurement of variable temperature magnetic susceptibility indicates that there exist antiferromagnetic interactions between Fe3 ions in the compound. The TGA spectrum displays relatively fine thermal stability of the compound. In addition, IR and UV-Vis spectra of compound 1 have also been measured.

关键词： 2D coordination polymer, 1,2,4,5-benzentetracarboxylic acid, iron, hydrothermal synthesis, crystal structure.

Progress and development in thermodynamic theory of friction and wear

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Science china(Technological Sciences) 2009年第4期52卷 844-849页

作者： DAI ZhenDong1 & XUE QunJi2 1 institute of Bio-inspired Structure and Surface Engineering, nanjing university of Aeronautics and Astronautics, nanjing 210016, china 2 state key laboratory of Solid Lubrication, Chinese Academy of Sciences, Lanzhou 710000, china institute of Bio-inspired Structure and Surface Engineering Nanjing University of Aeronautics and Astronautics Nanjing China state key laboratory of Solid Lubrication Chinese Academy of Sciences Lanzhou China

Tribology theory lags well behind engineering needs because of those complex and multi-dimensional characteristics associated with friction and wear. The mechanism of friction is reviewed and discussed from a static thermodynamics perspective; research methods on the process of friction and wear and thermodynamic studies within the field of tribology are also reviewed. We propose that entropy can be a critical parameter in describing the evolution of friction and wear, and the entropy balance equation could be considered as a fundamental cornerstone for a systematic tribology theory. Applications of irreversible thermodynamic theory of tribology to various fields are reviewed.

关键词： friction and wear irreversible thermodynamics entropy generation multi-factor coupling