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

• Published in: Chinese chemical letters Vol. 25; no. 5; pp. 727 - 731
• Main Authors: Zhai, Gao-Hong, Yang, Pei, Wu, Shao-Mei, Lei, Yi-Bo, Dou, Yu-Sheng
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2014
• Subjects: CS2; Internal conversion; Photochromic ring-opening reaction; Semiclassical dynamical simulation; Spiropyran; 光致变色; 分子动力学; 动力学模拟; 势能曲线; 开环反应; 螺吡喃; 部花青; Photochromic ring-opening reaction; Spiropyran; Internal conversion; Semiclassical dynamical simulation

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 proce...