物理化学学报2011，Vol.27Issue(4)：825-830,6.
堆积的腺嘌呤体系新失活通道的动力学模拟
Dynamics Simulation of a New Deactivation Pathway for Stacked Adenines
摘要
Abstract
A semiclassical dynamics simulation study was undertaken to investigate the deactivation of the lowest excited state of π-stacked adenines, as induced by a laser pulse. Only one of the adenines was subjected to a laser pulse in this simulation. The simulation results show that the interaction between the excited adenines (A) and their unexcited neighbors (A′) increases significantly, followed by a shortening of the intermolecular distance. The interbases interaction leads to a new deactivated pathway in which atom C2 in molecule A and atom C2′ in molecule A′ are link to each other and form a “bonded excimer”intermediate. The lifetime of the “bonded excimer” intermediate is about 390 fs. The deformation of the pyrimidine ring at the C2 atom and the displacement of the H2′ atom away from the pyrimidine ring play a significant role in the deactivation process of the “bonded excimer” intermediate. After deactivation, the C2- C2′dissociates and the released bond energy converts to molecular kinetic energy. Both adenine molecules return to the planar geometries of their ground states.关键词
腺嘌呤/半经典动力学模拟/成键的激基复合体/失活Key words
Adenine/ Semiclassical dynamic simulation/ Bonded excimer/ Deactivation分类
化学化工引用本文复制引用
袁帅,张文英,李安阳,朱义敏,豆育升..堆积的腺嘌呤体系新失活通道的动力学模拟[J].物理化学学报,2011,27(4):825-830,6.基金项目
国家自然科学基金(20773168,21073242)和重庆邮电大学博士启动基金(A2009-63)资助项目 （20773168,21073242）
