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堆积的胸腺嘧啶体系光物理失活的动力学模拟
引用本文:豆育升,李伟,袁帅,张文英,李安阳,舒坤贤,唐红.堆积的胸腺嘧啶体系光物理失活的动力学模拟[J].物理化学学报,2011,27(11):2559-2564.
作者姓名:豆育升  李伟  袁帅  张文英  李安阳  舒坤贤  唐红
作者单位:Institute of High Performance Computing and Application, Research Center of Network and Computing, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China
基金项目:国家自然科学基金,重庆市自然科学基金,重庆市教委科学技术项目
摘    要:采用半经典动力学方法模拟了π堆积的胸腺嘧啶体系最低激发态的光物理失活过程.设置激光脉冲仅作用于一个胸腺嘧啶分子T,另一胸腺嘧啶分子T’保持基态.模拟发现由于T与T’之间存在π堆积相互作用,导致电荷转移,形成T带负电荷、T’带正电符的激基复合物.由于相邻分子的空间效应阻碍了激发的T分子到达圆锥相交所必需的强烈扭曲,激基复合物的寿命比单体增长.当分子间距离缩短至0.3 nm后,T分子C5—C6键扭曲程度最大,此时发生电荷重组,两个胸腺嘧啶分子均恢复电中性.电荷重组诱导T’分子发生畸变,并在C5’—C6’扭曲最大时避免相交,体系衰减至基态,T和T’分子均恢复平面构型.

关 键 词:胸腺嘧啶  半经典动力学模拟  电荷转移  激基复合物  失活  
收稿时间:2011-05-24
修稿时间:2011-09-05

Dynamics Simulation of Photophysical Deactivation Pathway for Stacked Thymines
DOU Yu-Sheng,LI Wei,YUAN Shuai,ZHANG Wen-Ying,LI An-Yang,SHU Kun-Xian,TANG Hong.Dynamics Simulation of Photophysical Deactivation Pathway for Stacked Thymines[J].Acta Physico-Chimica Sinica,2011,27(11):2559-2564.
Authors:DOU Yu-Sheng  LI Wei  YUAN Shuai  ZHANG Wen-Ying  LI An-Yang  SHU Kun-Xian  TANG Hong
Institution:Institute of High Performance Computing and Application, Research Center of Network and Computing, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China
Abstract:A semiclassical dynamics simulation study was undertaken to determine the photophysical deactivation of the lowest excited state of two stacked thymines.Only one thymine,referred to as T,was excited by a laser pulse and the other molecule,referred to as T,remained in the ground state.The simulation results show that charge transfer between the two thymines because of a rr-stacking interaction leads to the formation of an excimer state,which includes a negative T and a positive T.Additionally,the simulation ...
Keywords:Thymine  Semiclassical dynamic simulation  Charge transfer  Excimer  Deactivation  
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