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DFT Study on the Mechanism of Amides to Aldehydes Using Cp2Zr(H)Cl: The amide group is an essential motif in biological systems as well as in important molecules in the areas of ...; Juping Wang,Hui Gao,Cheng-Yong Su,Xianfang Xu,Cunyuan Zhao~*,Fenglei Cao MOE Laboratory of Bioinorganic and Synthetic Chemistry,School of Chemistry and Chemical Engineering, Sun Yat-Sen University,Guangzhou 510275,P.R.China,; 关键词：AMIDES ALDEHYDES MECHANISM; 文献传递

Theoretical Investigations on the Hydrolysis Mechanisms of Dimethyl Phosphate Catalyzed by Zinc & Magnesium Complexes: Study on the interaction between metal complexes and DNA will not only help people to understand the essence o...; Huiying Xu,Hui Gao,Xianyan Xu,Juping Wang,Cunyuan Zhao MOE Laboratory of Bioinorganic and Synthetic Chemistry,School of Chemistry and Chemical Engineering, Sun Yat-Sen University,Guangzhou 510275,People’s Republic of China; 关键词：PHOSPHODIESTER; 文献传递

Theoretical Study of O2 Molecular Adsorption and Dissociation on Silica Carbide Nanotubes: The adsorption/dissociation of O molecule on the surface of SiCNTs was investigated by density functional theo...; Xianyan Xu,Fenglei Cao,Yue-meng Ji and Cunyuan Zhao~* School of Chemistry and Chemical Engineering Sun Yat-sen University,Guangzhou 510275,; 关键词：DISSOCIATION; 文献传递

夹心型配合物二茂铁和E5FeE5(E=N，P，As，Sb，Bi)的结构和芳香性: 2008年; 用密度泛函理论(DFT)研究了二茂铁和E5FeE5(E=N,P,As,Sb,B i)的结构和芳香性,计算表明它们分别具有D5h、D5d、D5h、D5h、D5d、D5d对称性的芳香性稳定结构。二茂铁的芳香性主要是因为Fe孤对电子和C-Cσ键的作用,N5FeN5的芳香性主要归因于N-Nπ键和Fe孤对电子。P5FeP5和As5FeAs5的芳香性主要归因于各自的P-Fe键、As-Fe键和Fe孤对电子,而对Sb和B i配合物影响最大的主要是Fe孤对电子。表明不仅化学键对芳香性特征有贡献,孤对电子对其芳香性也有很大的作用。; 许先芳李志伟; 关键词：二茂铁

Specific or General Base Catalysis? A DFT Study on the Mechanism of Phosphodiester Cleavage Promoted by Dinuclear Zn（Ⅱ） Complex: ＜正＞As the back-bone of DNA and RNA,phosphodiesters play a fundamental role in living systems.Some metal-comple...; Hui Gao,Zhuofeng Ke,Juping Wang,Fenglei Cao,Cunyuan Zhao~* MOE Laboratory of Bioinorganic and Synthetic Chemistry,School of Chemistry and Chemical Engineering, Sun Yat-Sen University,Guangzhou 510275,People''s Republic of China; 关键词：PHOSPHODIESTER HYDROLYSIS; 文献传递

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广东省自然科学基金(7003709)