Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (6): 583-586. Previous Articles     Next Articles

电子给受体复合物中电荷转移吸收光谱和溶剂效应

易海波, 李象远, 段晓惠   

  1. 四川大学化工学院, 成都, 610065
  • 投稿日期:2003-04-10 修回日期:2003-11-24 发布日期:2014-02-18
  • 通讯作者: 李象远,E-mail:xyli@scu.edu.cn E-mail:xyli@scu.edu.cn
  • 基金资助:
    教育部重点科学技术(No.02054)资助项目.

Charge Transfer Absorption and Solvent Effects in Electron Donor-Acceptor Complex

YI Hai-Bo, LI Xiang-Yuan, DUAN Xiao-Hui   

  1. College of Chemical Engineering, Sichuan University, Chengdu 610065
  • Received:2003-04-10 Revised:2003-11-24 Published:2014-02-18

Mφller-Plesset second order perturbation calculations for the interaction between the solvent molecule and solute were performed. The theoretical calculations showed that there existed weak hydrogen bonding interaction between the solvent molecule and the cyano group of tetracyanoethylene. CIS calculations and natural bond orbital charge population analysis indicated that the photoexcitation of the electron donor acceptor complex would lead to a charge transfer absorption, and the hydrogen bonding effect yielded a blue shift of this absorption. The equilibrium solvation energy was evaluated by self-consistent reaction field method, and nonequilibrium solvation was considered in the prediction of absorption spectrum.

Key words: charge transfer absorption, excited state, solvation energy, hydrogen bonding, blue shift