Trans-cis photoisomerization of azobenzene by n→π* excitation:A semiclassical dynamics study  

作　　者：Shuai Yuan Wei Feng Wu Yusheng Dou Jian She Zhao 

机构地区：[1]Institute of Computational Chemistry, Chongqing University of Posts and Telecommunications, Chongqing 400065, China [2]Department of Chemistry, Northwest University, Xi＇an 710069, China [3]Department of Physical Sciences, Nicholls State University, LA 70310, USA

出　　处：《Chinese Chemical Letters》2008年第11期1379-1382,共4页中国化学快报（英文版）

基　　金：supported by the National Natural Science Foundation of China (No.20773168);Natural Science Foundation Project of CQ CSTC (No.2006BB2367 and 2006BB5368);Project of Science Technology Foundation of Chongqing Education Committee (No.KJ070506).

摘　　要：A realistic dynamics simulation study is reported for the trans-cis photoisomerization of azobenzene triggered by the n →π^＊ excitation and the results show that the formation ofcis isomer follows the rotational motion around the N=N bond. The simulation find that the CNN bond angle bending vibrations also play a significant role in the vibronic coupling between the HOMO and LUMO, which essentially leads a nonadiabatic transition of the molecule to the electronic ground state.A realistic dynamics simulation study is reported for the trans-cis photoisomerization of azobenzene triggered by the n →π^＊ excitation and the results show that the formation ofcis isomer follows the rotational motion around the N=N bond. The simulation find that the CNN bond angle bending vibrations also play a significant role in the vibronic coupling between the HOMO and LUMO, which essentially leads a nonadiabatic transition of the molecule to the electronic ground state.

关 键 词：AZOBENZENE PHOTOISOMERIZATION Semiclassical Dynamics simulation 

分 类 号：O624[理学—有机化学]