A semiclassical molecular dynamics of the photochromic ring-opening reaction of spiropyran  

作　　者：Gao-Hong Zhai Pei Yang Shao-Mei Wu Yi-Bo Lei Yu-Sheng Dou 

机构地区：[1]Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education,College of Chemistry & Materials Science,Shaanxi Key Laboratory of Physico-Inorganic Chemistry,Northwest University [2]Department of Physical Sciences,Nicholls State University

出　　处：《Chinese Chemical Letters》2014年第5期727-731,共5页中国化学快报（英文版）

基　　金：supported by the National Natural Science Foundation of China (Nos. 21003100 and 21073242);Natural Science Basic Research Plan in Shaanxi Province of China (No. 2011JQ2013);Special Fund of Education Department of Shaanxi Province (No. 12JK0619)

摘　　要：The photochromic ring-opening reaction of spiropyran（SP） has been investigated by a realistic semiclassical dynamics simulation,accompanied by SA3-CASSCF（12 10）/MS-CASPT2 potential energy curves（PECs） of S0–S2.The main simulation results show the dominate pathway corresponds to the ringopening process of trans-SP to form the most stable merocyanine（MC） product.These findings provide more important complementarity for interpreting experimental observations.The photochromic ring-opening reaction of spiropyran（SP） has been investigated by a realistic semiclassical dynamics simulation,accompanied by SA3-CASSCF（12 10）/MS-CASPT2 potential energy curves（PECs） of S0–S2.The main simulation results show the dominate pathway corresponds to the ringopening process of trans-SP to form the most stable merocyanine（MC） product.These findings provide more important complementarity for interpreting experimental observations.

关 键 词：Semiclassical dynamical simulation Spiropyran Photochromic ring-opening reaction Internal conversion 

分 类 号：O621.25[理学—有机化学]