国家自然科学基金(0710RJZA114)

作品数：2被引量：3H指数：1
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相关期刊：《Chinese Journal of Chemistry》《Science China Chemistry》更多>>
相关主题：DENSITY_FUNCTIONAL_THEORYCARBOXYLIC_ACIDACIDPYRROLEDECARBOXYLATION更多>>
相关领域：理学化学工程更多>>
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Mechanism of Ethylene Migratory Insertion and Dimerization Catalyzed by σ-Alkyl Platinum Complexes--A DFT Study
《Chinese Journal of Chemistry》2011年第6期1084-1094,共11页Sheng, Yu Geng, Zhiyuan Wang, Yongcheng Wang, Yuzhi Sun, Xiaojian 
Project supported by the Natural Science Foundation of Gansu Province （No. 0710RJZA114） and the Natural Science Foundation of Gansu Province Education Office （No. 0801-10）.
The mechanism of ethylene insertion reactions catalyzed by cationic a-alkyl platinum complexes has been studied at the B3LYP level of density functional theory. The initial steps of the reactions proceed via the coord...
关键词：PLATINUM ETHYLENE insertion reaction DFT （B3LYP） 
Density functional theory study of the mechanism of the acid-catalyzed decarboxylation of pyrrole-2-carboxylic acid and mesitoic acid被引量：3
《Science China Chemistry》2011年第5期762-768,共7页ZHANG XingHui GENG ZhiYuan WANG YongCheng 
supported by the Natural Science Foundation of Gansu Province (0710RJZA114);the Natural Science Foundation of Department of Education, Gansu Province (0801-10, 1013B-01)
The mechanisms of the acid-catalyzed decarboxylation of pyrrole-2-carboxylic acid and mesitoic acid have been investigated based on density functional theory calculations at the B3LYP/6-311G (d,p) level. A polarizable...
关键词：DECARBOXYLATION pyrrole-2-carboxylic acid ACID-CATALYZED density functional theory 
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