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Ab Initio MO Studies on the Reaction Mechanism for Carbonyl Insertion Catalyzed by Carbonyl Cobalt Complex

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Chemical Research in Chinese Universities 2000年第1期16卷 31-35页

作者： LEI Ming FENG Wen-lin and XU Zhen-feng (Department of Applied Chemistry, Beijing University of Chemical Technology,Beijing 100029, P. R. China Department of Chemistry, Beijing Normal University, Beijing 100875, P. R. China) Beijing Univ Chem Technol Dept Appl Chem Beijing 100029 Peoples R China Beijing Normal Univ Dept Chem Beijing 100875 Peoples R China

Ab initio method, under the effective core potential(ECP) approximation at HF/LANL2DZ level, has been employed to study the reaction mechanism of the carbonyl insertion of olefin hydroformylation catalyzed by a carbonyl cobalt HCo(CO)_3. The two reaction paths have been discussed. The calculated potential energy barriers for the carbonyl migration and the ethyl group migration are 105. 0 kJ/mol and 39. 17 kJ/mol, respectively. The results indicate that the reaction path via ethyl migration is more energetically favorable than that via carbonyl insertion.

关键词： Carbonyl Cobalt Hydroformylation Ab initio method effective core potential

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Ab Initio Studies on the [Os(PR_3)_4H(H_2)]^+ System

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Chemical Research in Chinese Universities 1993年第4期9卷 339-344页

作者： LI Xue-kui and SUN Chia-zhong (Institute of Theoretical Chemistry, Jilin University, Changchun, 130023)Keiji Morokuma (Institute for Molecular Science, Myodaiji, Okazaki 444. Japan)

The [Os(PH3)4H(H2)]+ system was studied using the Gaussian 88 and the energy gradient technique at the restricted Hartree-Fock level under the effective core potential (ECP) approximation. The two different isomers of complex [Os(PH3)4H (H2)] (cis and trans) were optimized, and several orientations of the hydrogen molecule were considered for the cis isomer. When the hydride is placed in the cis position and oriented suitably, there is a strongly attractive effect between it and the molecular hydrogen.

关键词： Dihydrogen complexes Isomer effective core potential

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THE THEORETICAL STUDY OF ADSORPTION OF METAL IONS ON CHITOSAN

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Chinese Journal of Reactive Polymers 2005年第1期14卷 76-81页

作者： LU Renqing ZHANG Hongyu QIU Guangmin LIU Chenguang College of Chemistry and Chemical Engineering China University of Petroleum （East China） Dongying 257061 China Environmental Sanitation Office Municipal AdministrationYantai Economic and Technological Developmental Zone Yantai 264000 China College of Petroleum Engineering China University of Petroleum （East China） Dongying 257061 China

The interactions between metal ions such as Zn2+, Pb2+, Mn2+, Hg2+, Cd2+, Ni2+ and chitosan have been investigated using the model cluster model method and density functional method. Full optimization and frequency analysis of all cluster models have been performed employing B3LYP hybrid method at 3-21G basis set level except metal ions which were invoked to use effective core potential (ECP) method. The energy changes, and the main structural parameters have been obtained during the theoretical study of the adsorption of metal ions on the chitosan. The calculations showed that the coordination modes of metal ions with chitosan models were different, the geometries of Mn2+, Zn2+, Cd2+, Hg2+, Pb2+ ions coordinated with two nitrogen atoms and two oxygen atoms were distorted tetrahedral, while the square planar structure of Ni2+ coordinated two nitrogen atoms and two oxygen atoms was observed. The heat of reaction between six metal ions and chitosan models showed the order: Mn2+ >Ni2+ >Zn2+ >Pb2+ >Hg2+ >Cd2+, this suggested that the coordination strength of Mn2+ >Ni2+ >Zn2+ >Pb2+ >Hg2+ >Cd2+.

关键词： Density functional theory Basis set effective core potential Chitosan, Metal ions.

THE THEORETICAL STUDY OF ADSORPTION OF METAL IONS ON CHITOSAN

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Chinese Journal of Reactive Polymers 2005年第Z1期 76-81页

作者： Lü Renqing1 ZHANG Hongyu2 QIU Guangmin3 LIU Chenguang1 1 College of Chemistry and Chemical Engineering, China University of Petroleum (East China), Dongying 257061, China 2 Environmental Sanitation Office, Municipal Administration, Yantai Economic and Technological Developmental Zone, Yantai 264000, China 3 College of Petroleum Engineering, China University of Petroleum (East China), Dongying 257061, China

关键词： Density functional theory Basis set effective core potential Chitosan, Metal ions.