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A local spin study for magnetic model complex HHeH

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Science China Chemistry 2005年第1期48卷 11-17页

作者： WEI Jichong JU Guanzhi you xiaozeng State Key Laboratory of Coordination Chemistry Institute of Coordination ChemistryNanjing UniversityNanjing 210093China Key Laboratory of Mesoscopic Chemistry of MOE Nanjing UniversityNanjing 210093China State Key Laboratory of Theoretical and Computational Chemistry Jilin UniversityChangchun 130023China

Davidson and Clark’s equations for calculating the local spin of molecules were rewritten and simplified as matrices algebra. By applying our program, we calculated the local spin of O2 and NO molecules and obtained almost the same results as those by Davidson and Clark’s method. The local spin and the magnetic coupling constant J of the simple Van der Waals complex HHeH were calculated as well to investigate the relationship between the geometric structures and magnetic values.

关键词： local spin magnetic model complex magnetic coupling constants Van der Waals complex L wdin Projector

Synthesis,structure and physical properties of the one-dimensional chain complex of tetrathiafulvalene carboxylate

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Science China Chemistry 2009年第10期52卷 1596-1601页

作者： CHEN Ya LI ChengHui WANG CaiFeng WU Di ZUO JingLin you xiaozeng State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical EngineeringNanjing National Laboratory of MicrostructuresNanjing UniversityNanjing 210093China Solid State Microstructure Laboratory Department of PhysicsNanjing UniversityNanjing 210093China

A new Co(II) coordination polymer bearing TTF carboxylate group, [{Co2(trioTTF)2(H2O)6}·5H2O]n (1) (trioTTF = 2-(5,6,8,9,11,12,14,15-octahydro-[1,3]dithiolo[4,5-h][1,4,13,7,10]trioxadithiacyclopentadecin-2-ylidene)-1,3-dithiole-4,5-dicarboxylate), has been prepared and characterized. In the structure of 1, shorter intermolecular S····S contacts (3.565 ?) are found between the trioTTF groups from neighboring chains. The electric conductivity of 1 is poor due to the bulky crown-ether group, but it exhibits ferromagnetic interaction at low temperature.

关键词： syntheses crystal structures tetrathiafulvalene cobalt complexes

Two bimetallic W(Ⅳ)-Mn(Ⅱ) complexes based on octacyanometallates:structures and magnetic properties

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Science China Chemistry 2009年第11期52卷 1801-1807页

作者： LIU BaoLin,XIAO HongPing,SONG you & you xiaozeng State Key Laboratory of Coordination Chemistry,Nanjing National Laboratory of Microstructures,School of Chemistry and Chemical Engineering,Nanjing University,Nanjing 210093,China State Key Laboratory of Coordination Chemistry Nanjing National Laboratory of Microstructures School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China

Two cyano-bridged heterobimetallic coordination polymers,[{Mn(dpa)2}2W(CN)8·CH3CN·4H2O]n(1)(dpa = 2,2'-dipyridylamine) and [Mn2(H2O)4{W(CN)8}·3H2O]n(2),have been synthesized and characterized structurally and magnetically.X-ray analysis shows that complex 1 is a one-dimensional(1-D) polymer of W2(CN)4Mn2 square units in which adjacent square fragments are interlinked by sharing [W(CN)8]4-moieties to form an infinite *** 2 is a three-dimensional(3-D) polymer,which shows an unforeseen structure,exhibiting a 3-D open network with a 1-D channel(ca.13.21  × 11.82 ).Fitting of the magnetic properties indicates that both polymers exhibit weakly antiferromagnetic interactions between the adjacent Mn ions.

关键词： cyano-bridged coordination polymer magnetic property manganese(Ⅱ) complex

MNDO/GIAO PERTURBATION THEORY OF NMR SHIELDING CONSTANTS

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Science in China,Ser.B 1988年第9期31卷 1048-1061页

作者：吴伟雄游效曾戴安邦 Shangbai Institute of Computer Technology Coordination Chemistry Institute Nanjing University

By virtue of gauge-invariant atomic orbitals （GIAO）, the basic approximations of MNDO method have been applied to the SCFMO theory of nuclear magnetic shielding constants. The derived equations are used to calculate NMR shielding constants. A simpler and more effective integration for 1-electron operators 1/rm, Lm, and Lm/rm is proposed. By proper selection of MNDO parameters and the 2-center approximation, a satisfactory agreement is obtained between the calculated and experimental 13C shielding constants for a rèpresentative set of hydrocarbons.

关键词： 13C NMR shielding constants MNDO/GIAO method theory of NMR shift.

CALCULATION OF NMR CHEMICAL SHIFTS INCLUDING d ORBITAL BY INDO/σ METHOD

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Science in China,Ser.B 1987年第12期30卷 1253-1259页

作者：吴伟雄游效曾戴安邦 Coordination Chemistry Institute Nanjing University

We have designed a new INDO/σ program which may calculate the NMR chemical shifts with both appropriate computer time and *** (190F and 13C chemical shifts for simple CFnCl4-n compounds and a transition metal complex, Fe（C5H5）（CO）2CN have been calculated accordingly. A satisfactory linear relation ship is found between the calculated value and experimental *** affords a reliable basis for the calculation of chemical shifts of large molecules and transition metal complexes.

关键词： CALCULATION OF NMR CHEMICAL SHIFTS INCLUDING d ORBITAL BY INDO METHOD NMR

Crystal and Molecular Structure of Copper (Ⅱ) Dimeric Complex of S-Methyl-β-N-(Pyridine N-Oxide-2-ylmethylidene) Dithiocarbazate with Acetonitrile

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Chemical Research in Chinese Universities 1990年第4期6卷 262-265页

作者： Yu Kaibei and Zhou Zhongyuan (Chengdu Center of Analysis and Determination, Academia Sinica, Chengdu)Gou Shaohua, you xiaozeng and Xu Zheng (Coordination Chemistry Institute, Nanjing University, Nanjing)

The crystal and molecular structure of copper(Ⅱ) dimeric complex of S-methyl-B-N-(pyridine N-oxide-2-ylmethylidene) dithiocarbazate with acetonitrile, [CuL (CH3CN)]2 (ClO4)2, was determined by X-ray diffraction. The complex crystalizes in monoclinic system with space group P21/n, a= 7. 685(2), 6=20.160(6), c= 10. 847(5) A ,B = 107.89(3), Z=2,Dc=1.788 g/cm3, F(000) = 835. 8, u= 18. 17 cm-1(Moka,R= 0. *** Cu(Ⅱ) ion in the complex is surrounded by a distorted square pyramidal. The basal plane is comprised of S, N and O atoms of one ligand together with a N atom of the solvent--acetonitrile, while the axial position is occupied by the S atom of the other ligand. The bond length of Cu-S(bridging) is 3. 038A . and Cu-Cu distance is 3. 700A.

关键词： Complex of Cu (Ⅱ) Crystal and molecular structure Dimeric complex S-methyl-β-N-(pyridine N-oxide-2-ylmethyndene)dithiocarbazate

Synthesis and Magnetic Properties of Copper (Ⅱ) Complexes with Pyridine N-Oxide-2-ylmethy-lidenedithiocarbazate as Ligands

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Chemical Research in Chinese Universities 1990年第4期6卷 255-261页

作者： Gou Shaohua , you xiaozeng and Xu Zheng (Coordination Chemistry Institute, Nanjing University, Nanjing)Zhu Duolin and Yu Yunpen (Department of Chemistry, Zhenjiang Teacher’ s College, Zhenjiang)

A series of copper (Ⅱ) complexes with pyridine N- oxide- 2- ylmethylidened-ithiocarbazates as ligands were synthesized and characterized by IR spectra, electronic spectra and magnetic moments measurement at room temperature. Variable temperature magnetic susceptibilites (3-300K) of four complexs were measured and fitted with the Bleaney-Bowers dimer equation by considering the magnetic interaction between molecules. The fitting results show the existence of intramolecular ferromagnetic interactions and intermolecu-lar anti-ferromagnetic interactions in these copper( Ⅱ) complexes.

关键词： Pyridine N-oxide-2-ylmethylidenedithiocarbazate Copper(Ⅱ) complex Magnetic susceptibility

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刚性碳棒桥联金属有机化合物的合成与性质

无机化学学报 1998年第1期14卷 11-19页

作者：陈万之游效曾南京大学配位化学研究所

刚性碳棒（直线元素碳链）Ｃｘ桥联的过渡金属有机化合物ＬｎＭＣｘＭ′Ｌ′ｎ′由于其在一维分子导体、液晶材料和非线性光学材料方面的潜在应用价值而引人注目。本文总结近年来有关ＬｎＭＣｘＭ′Ｌ′ｎ′化合物的合成、性质的研究进展。

关键词：金属有机化合物光电材料碳棒桥联光电子材料

A SIMPLIFIED MULTICENTER INTEGRATION FOR ONE-ELECTRON OPERATORS

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Chinese Science Bulletin 1988年第16期33卷 1350-1355页

作者：吴伟雄游效曾 Coordination Chemistry Institute Nanjing University Shanghai Institute of Computer Technology Coordination Chemistry Institute Nanjing University

Based on the expansion of slater type atomic orbitals (STO) into a linear combination of Gaussian type function (GTF), we have proposed a rather simple multicenter integration for one-electron operators which could be... 详细信息

关键词： simplified integration monoelectron operators tricenter