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 gr...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.展开更多
基金This work was supported by the Science Research Foundation of Yangtze University
文摘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.
