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	INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY
	Xu, Xuefei ; Zhang, Ruiqin ; Cao, Zexing ; Cao ZX(曹泽星) ; Zhang, Qianer ; Zhang QE(张乾二)
	2008
关键词	Intramolecular charge transfer excited state potential surface photochemistry complete active space self-consistent-field
英文摘要	Structures and properties of the low-lying states in 4-(dicyanomethylene)-2-methyl-6(p-dimethylaminostyryl)-4H-pyran (DCM) have been investigated theoretically. Calculations show that the dimethylamino and dimethylanilino twisted conformations of DCM on the potential energy surface of the first excited state (S-1) have relatively high stabilities and remarkable intramolecular charge transfers (ICT). Both structures can serve as candidates for the red-shifted emissive state in polar solvent. In particular, the dimethylanilino twisted ICT state has been predicted to have a dipole moment increment of 20 Debye with respect to the ground state by CASSCF calculations, in good agreement with the suggested experimental values. The optimized geometry of the S-1 state exhibits a long central CC bond of 1.458 angstrom, which makes the trans-cis isomerization quite facile through intramolecular rotation around the central CC bond on the S-1 potential surface. The S-1 state is a precursor to the formation of the ICT emissive state and photoinduced trans cis isomerization. The S-1/S-0 crossing in polar solvent and avoid-crossing in the gas phase as well as in non-polar solvent are involved in the trans-cis isomerization process. The presence of an early S-1/S-0 crossing in the strong polar solvent reduces the isomerization efficiency.; Research Grants Council of Hong Kong SAR [CityU 103106]; National Science Foundation [20173042, 20473062, 20233020, 20021002]; Ministry of Science and Technology [2004CB719902, 001CB1089]; Ministry of Education
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1142/S0219633608004088]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Xu, Xuefei,Zhang, Ruiqin,Cao, Zexing,et al. INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY[J],2008.
APA	Xu, Xuefei,Zhang, Ruiqin,Cao, Zexing,曹泽星,Zhang, Qianer,&张乾二.(2008).INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY..
MLA	Xu, Xuefei,et al."INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY".(2008).

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