Advances on Quasi-classical Molecular Dynamics of Organic Reaction Mechanisms

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.

Automated summary

Quasi-classical molecular dynamics is a computational method that combines classical molecular dynamics and electronic structure theory to simulate the statistics of products or intermediates in reaction mechanisms, as well as provide dynamic information on chemical bond formation/cleavage. Research on organic reaction mechanisms using quasi-classical molecular dynamics helps deepen understanding of these mechanisms and expand the theory of organic chemistry.