赵存元 - 中山大学 - 化学工程与技术学院（珠海）

研究领域

1. 有机金属化合物与重要有机化学反应和中间体的结构、反应性、催化机理和新型催化体系设计的理论化学研究，包括金属类卡宾化合物、金属氮宾的反应性能、环丙烷化反应及其不对称催化选择性机理的理论研究。 2. 碳、硼氮纳米材料导电性质的分子设计研究。 3. 金属团簇基态和激发态的结构、性质及基于金属团簇光电磁等物理化学性质的分子设计研究。

近期论文

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Z. Guo, Z.F. Ke, D.L. Phillips, C. Y. Zhao, Organometallics, 27, 181 (2008), Intrinsic Reaction Coordinate Analysis of the Activation of CH4 by Molybdenum Atoms: A Density Functional Theory Study of the Crossing Seams of the Potential Energy Surfaces. Z. Guo, C. Y. Zhao, D.L. Phillips, E.G. Robertsonc, D. McNaughtonc, J. Phys. Chem. A, 2008, accepted, An Experimental and Theoretical Study of NSCl Decomposition in the Presence of Trace Amounts of Water. 李志伟，赵存元，陈六平，物理化学学报，24, 755 (2008), As5- , [As5M]-、[As5MAs5] 2- (M=Ti, Zr, Hf)的结构和芳香性 Z.W. Li, C. Y. Zhao, L.P. Chen, THEOCHEM, 854, 46 (2008), Structure and aromaticity of Bi5- , Bi5M (M = Li, Na, K) and Bi5M+ (M = Be, Mg, Ca) clusters. Z. Guo, X.F. Lin, C. Y. Zhao, D.L. Phillips, THEOCHEM, 848, 119 (2008), Density functional theory study of water-assisted deprotonation of the C8 intermediate in the reaction of the 2-fluorenylnitrenium ion with guanosine to form a C8 adduct. Z.F. Ke, Y. B. Zhou, H. Gao, C. Y. Zhao, D.L. Phillips, Chem. Eur. J., 13, 6724 (2007), On the Mechanism and Stereochemistry of Chiral Lithium Carbenoid Promoted Cyclopropanation Reactions. Z.F. Ke, C. Y. Zhao, D.L. Phillips, J. Org. Chem. 72, 848(2007), Methylene Transfer or Carbometalation? A Theoretical Study to Determine the Mechanism of Lithium Carbenoid Promoted Cyclopropanation Reactions in Aggregation and Solvation States. R. Fang, Z.F. Ke; Y. Shen, C. Y. Zhao; D.L. Phillips, J. Org. Chem., 72, 5139 (2007), Concurrent Cyclopropanation by Carbenes and Carbanions? A Density Functional Theory Study on the Reaction Pathways. X.F. Lin, C. Y. Zhao, C.-M. Che, Z.F. Ke, D.L. Phillips, Chem. Asian. J., 2, 1101 (2007), A DFT Study on the Mechanism of Rh2II,II –Catalyzed Intramolecular Amidation of carbamates (封面论文) . Z.H. Li, Z.F. Ke, C. Y. Zhao, Z.Y. Geng, Y.C. Wang, D.L. Phillips, Organometallics, 25, 37 35 (2006), A Density Functional Theory Study of Aluminum Carbenoid (CH3)2AlCH2X (X = Cl, Br, I) Promoted Cyclopropanation Reactions Compared to IMCH2I (M = Li, Sm, Zn) Carbenoids. Z.W. Li, C. Y. Zhao, L.P. Chen, THEOCHEM, 807, 17 (2007), Structure and arom aticity of Sb5− and Sb5M (M=Li, Na, and K) clusters. Z.W. Li, C. Y. Zhao, L.P. Chen, THEOCHEM, 809, 45 (2007), Spectroscopic properties of aromatic heterocyclic systems: XAl3 (X=Si, Ge, Sn, Pb) and their anions and cations. Z.W. Li, C. Y. Zhao, L.P. Chen, THEOCHEM, 810, 1 (2007), Sandwich complexes of the P42- aromatic ring with the first row transition metal. Z.W. Li, C. Y. Zhao, L.P. Chen, J. Theo. Comp. Chem., 2, 363 (2007), Theoretical study of sandwich complexes [Fe(η4-E4)2]2- (E=N, P, As, Sb, and Bi) . 李志伟，赵存元，陈六平，化学进展，18, 1599 (2006)，芳香性团簇的结构和光谱性质的理论研究进展周玉炳，柯卓锋，赵存元，化学学报，20, 2071 (2006)， Ru(II)催化有机叠氮与炔反应机理的理论研究 C. Y. Zhao, X,F. Lin, W.M. Kwok, X.G. Guan, Y. Du, D.Q. W.K. Fa Hung and D. Lee Phillips, Chem. Eur. J., 11, 1093 (2005), Water-Catalyzed Dehalogenation Reactions of the Isomer of CBr4 and its Reaction Products and a Comparison to Analogous Reactions of the Isomers of Di- and Trihalomethane.s D. L. Phillips, C. Y. Zhao, D. Wang,，J. Phys. Chem. A., 109, 9053 (2005). A Theoretical Study of the Mechanism of the Water Catalyzed HCl Elimination Reactions of CHXCl(OH) (X=H, Cl) and HClCO in the Gas Phase and in Aqueous Solution. X.F. Lin, C. Y. Zhao, D. L. Phillips, J. Org. Chem., 70, 9279 (2005), Modeling SN2 Reactions in Methanol Solution by ab Initio Calculation of Nucleophile Solvent-Substrate Clusters. R. Fang, Z.Y. Geng, Y.C. Wang, C.Y. Zhao, L.Z. Yang, X.H. Zhang Phys. Chem. Lett. 414, 174(2005), Theoretical study of the insertion reaction of CH3O-H by singlet alkylidenecarbenes."