Quantum yield of azobenzene trans-to-cis process in different solvents: reactive molecular dynamics

• 作 者: ZiqiTian;JingMa;
• 机 构: School of chemistry and chemical engineering,Nanjing University,Nanjing,China,210093
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　Despite the classical molecular dynamics(MD)simulation has been widely applied to simulate various systems in chemistry and biology,it is always incapable for reproducing chemical reactions.A reactive molecular dynamics(RMD)method is developed by us to model the azobenzene trans-to-cis conversion process in self-assemble monolayer on surface1.Torsion force field of N=N bond in commercial software was modified to depict the diabatic potential energy curve of the cis or trans isomer,respectively.A switching function,depending on the torsion angle,was introduced to reflect the probability that azobenzene molecular is on the trans curve.An algorithm based on surface hopping idea was constructed with the switching function and modified force field.This RMD simulation can reflect the random trigger and reversible conversion of isomerization reaction.In this work,we investigate the isomerization process of azobenzene in dilute solution.From our simulation,quantum yields in n-hexane,methanol and glycol are nearly identical and notably lower than that in vacuum,in qualitative agreement with experiment.