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Quantum Topological Analysis of Two P-ylide Reactions
Zeng Yanli,Zheng Shijun,Meng Lingpeng
Author NameAffiliation
Zeng Yanli Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050091 
Zheng Shijun Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050091 
Meng Lingpeng Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050091 
Abstract:
The reaction paths for P-ylide and P-ylide-like radical were discussed. The invetigation of the topological properties of the chemical bonds was emphasized on. The following conclusions are given: After the energy transition states (ETS),Δtype transition structures appe in both of the two reactions. The mistakes in the previous paper by Brain F. Yates are pointe out and corrected: TheΔtype transition structures are the“structure transition state”(ETS) not the“energy transition state”(STS). For the two exothermic elementary reactions, the struture transition states (STS) both appear after the energy transition states (ETS), which are consistent with the conclusions we have given before. According to the topological properties, thchanging trends of the P2-H3bonds and C1-H3bonds are consistent in both the P-ylide and th P-ylide-like radical reactions.
Key words:  P-ylide, P-ylide-like radical, Structure transition states, Energy transitio States
FundProject:河北省自然科学基金资助课题
几个P-ylide反应机理的量子拓扑研究
曾艳丽,郑世钧,孟令鹏
摘要:
采用MP2(FC)/6-311++G(d,p)对磷叶立德和类磷叶立德自由基反应机理进行了探讨.优化了中间体、过渡态和产物的几何构型,并采用内禀反应坐标法进行追踪.侧重从量子拓扑学的角度,对反应过程中各点进行电子密度拓扑分析,讨论了反应过程中化学键的断裂、生成和化学键的变化规律.上述两个反应都经历三员环过渡态,找到了这类反应的能量过渡态和结构过渡态.
关键词:  磷叶立德  类磷叶立德自由基  结构过渡态  能量过渡态
DOI:10.1088/1674-0068/14/1/57-64
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