Theoretical Study of the Molecular and Electronic Structures of CPDT-TCNQ and Its Difluoro and Dimethyl Derivatives

作     者：GONG Zhi-Jun LI Qian-Shu 

作者机构：College of Chemistry and Environmental Engineering Yangtze University Jingzhou Hubei 434023 China Department of Chemistry Beijing Institute of Technology Beijing 100081 China 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2006年第25卷第8期

页      面：927-936页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：This work was supported by the Science Research Foundation of Yangtze University 

主　　题：ground state quinoid structure excited state TD-DFT 6-31G** 6-31+G** 

摘      要：CPDT-TCNQ and its derivatives are good candidates for charge-transfer acceptors. In this work, the electronic ground and excited states of CPDT-TCNQ as well as its difluoro and dimethyl derivatives are studied. The ground state optimized structures and energies were obtained using a restricted （closed-shell） density functional theory （DFT） as approximated by the various hybrid functionals （RB3LYP, RB3P86, RB3PW91）. The 6-31G＊＊ and 6-31＋G＊＊ basis sets were employed in calculations. All derivatives are planar and exhibit a quinoid structure in their electronic ground states. The energy and oscillator strength of the first 15 singlet-singlet electronic transitions have been investigated by applying the dine-dependent density functional theory （TD-DFT） approximations to the correspondingly optimized ground state geometries. The results show the strongest absorption in electronic spectra of molecules due to the HOMO-LUMO electronic transition of the thiophene backbone.