CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS

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	CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS
	Zhou, Yuhua ; Tan, Kai ; Lu, Xin ; Lv X(吕鑫)
刊名	http://dx.doi.org/10.1142/S0219633612500319
	2012-06
关键词	DENSITY-FUNCTIONAL THEORY INTRAMOLECULAR CHARGE-TRANSFER POLARIZABLE CONTINUUM MODEL ELECTRON-TRANSFER TETRATHIAFULVALENE UNITS THERMOCHEMICAL KINETICS MOLECULAR RECTIFIERS ENERGY IMPLEMENTATION DERIVATIVES
英文摘要	NSFC [20973137, 20721001, 20923004]; 973 projects [2007CB815307, 2011CB808504]; We have performed a systematic density functional study on the ground-state electronic structure and excited states of a representative D-sigma-A dyad, i.e. EDT-TTF-Im-F(4)TCNQ pi-radical, in vacuo and in different conventional solvents (toluene, THF, DMF and DMSO) by using some popular hybrid density functionals (B3LYP, M05, M05-2X, PBE0 and BMK). It has been shown that the M05 and B3LYP functionals perform the best in predicting the intramolecular charge-transfer (ICT) pertaining to both the ground state and excited states of the dyad. The amphoteric dyad is liable to solvent-promoted ICT from its EDT-TTF-Im donor (D) to F(4)TCNQ acceptor (A), adopting a charge-unseparated ground state D-A(center dot) in vacuo, a partially zwitterionic ground state [D-A](center dot) in nonpolar toluene solvent, and a fully zwitterionic ground state D center dot+-A(-) in such polar solvents as THF, DMF and DMSO. Owing to its solvent-dependent chameleon ground state, excited states of the dyad in solvents also exhibit remarkable dependence on solvent polarity, as revealed by TDDFT calculations. Furthermore, cluster model calculations revealed that intermolecular charge-transfer readily occurs between the dyads, accounting for the observed zwitterionic charge state in solid state and solid-state semiconductivity.
语种	英语
出版者	J THEOR COMPUT CHEM
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88382]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhou, Yuhua,Tan, Kai,Lu, Xin,et al. CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS[J]. http://dx.doi.org/10.1142/S0219633612500319,2012.
APA	Zhou, Yuhua,Tan, Kai,Lu, Xin,&吕鑫.(2012).CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS.http://dx.doi.org/10.1142/S0219633612500319.
MLA	Zhou, Yuhua,et al."CHAMELEON GROUND STATE AND EXCITED STATES OF EDT-TTF-IM-F(4)TCNQ RADICAL DYAD IN DIFFERENT ENVIRONMENTS".http://dx.doi.org/10.1142/S0219633612500319 (2012).