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	Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives
	Xuefei Xu ; Zexing Cao ; Cao ZX(曹泽星) ; Qianer Zhang ; Zhang QE(张乾二)
	2005
英文摘要	Singlet and triplet low-lying states of the 4-dimethylaminobenzonitrile and its derivatives have been studied by the density functional theory and ab initio methodologies. Calculations reveal that the existence of the methyl groups in the phenyl ring and the amino twisting significantly modify properties of their excited states. A twisted singlet intramolecular charge-transfer state can be accessed through decay of the second planar singlet excited state with charge-transfer character along the amino twisting coordinate or by an intramolecular charge-transfer reaction involved with a locally first excited singlet state. Plausible charge-transfer triplet states and intersystem crossing processes among singlet and triplet states have been explored by spin-orbit coupling calculations. The intersystem crossing process was predicted to be the dominant deactivation channel of the photoexcited 4-dimethylaminobenzonitrile. (c) 2005 American Institute of Physics.
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1063/1.1895673]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Xuefei Xu,Zexing Cao,Cao ZX,et al. Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives[J],2005.
APA	Xuefei Xu,Zexing Cao,曹泽星,Qianer Zhang,&张乾二.(2005).Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives..
MLA	Xuefei Xu,et al."Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives".(2005).

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