Chinese Journal of Organic Chemistry ›› 2021, Vol. 41 ›› Issue (10): 3995-4006.DOI: 10.6023/cjoc202102036 Previous Articles     Next Articles

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有机反应机制的准经典分子动态学研究进展

张凯瑞, 王亚亚, 朱宏丹, 彭谦*()   

  1. 南开大学化学学院 元素有机化学国家重点实验室 天津 300071
  • 收稿日期:2021-02-20 修回日期:2021-03-18 发布日期:2021-03-25
  • 通讯作者: 彭谦
  • 基金资助:
    国家自然科学基金(21890722); 国家自然科学基金(21950410519); 国家自然科学基金(21702109); 天津自然科学基金(19JCJQJC62300); 天津自然科学基金(18JCYBJC21400); 天津研究生科研创新计划(2019YJSB081); 中央高校基本科研基金(南开大学)资助项目

Advances on Quasi-classical Molecular Dynamics of Organic Reaction Mechanisms

Kairui Zhang, Yaya Wang, Hongdan Zhu, Qian Peng()   

  1. State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Nankai University, Tianjin 300071
  • Received:2021-02-20 Revised:2021-03-18 Published:2021-03-25
  • Contact: Qian Peng
  • Supported by:
    National Natural Science Foundation of China(21890722); National Natural Science Foundation of China(21950410519); National Natural Science Foundation of China(21702109); Natural Science Foundation of Tianjin Municipality(19JCJQJC62300); Natural Science Foundation of Tianjin Municipality(18JCYBJC21400); Tianjin Research Innovation Project for Postgraduate Students(2019YJSB081); Fundamental Research Funds for Central Universities (Nankai University)

Quasi-classical molecular dynamics is a computational method that combines classical molecular dynamics and electronic structure theory, which can not only simulate the statistics of the corresponding products or intermediates in the reaction mechanism, but also provide dynamic information of chemical bond formation/cleavage on time scales. Density functional theory (DFT) calculation has been widely used in the research of reaction mechanism, but there are relatively few studies from the perspective of quasi-classical molecular dynamics, such as the phenomenon of bifurcations of transition states and their selectivity, stepwise processes appear in the concerted mechanism of cycloaddition, bypassing common intermediates and directly generating products, etc. These novel mechanism processes often require molecular dynamics, and some even break the cognition of traditional transition state theory. The recent research progress of quasi-classical molecular dynamics of organic chemical reaction mechanisms is reviewed, with emphasis on the dynamic effect in the mechanism, in order to deepening people's understanding of organic reaction mechanisms and broaden the theory of organic chemistry.

Key words: quasi-classical molecular dynamic, bifurcation of transition state, concerted mechanism, stepwise mechanism, dynamic effect