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	Theoretical study on the excited states of rotational isomers of pyridinecarboxaldehyde vapors
	Han, M. M. ; Zhao, Y. ; Liang, W. Z. ; Zhao Y(赵仪)
	2007
关键词	rotamer electronic excitation state phosphorescence fluorescence
英文摘要	The O-trans and O-cis rotamers in the electronic ground states and the low-lying excited states of 2-, 3- and 4-pyridinecarboxaldehydes have been investigated theoretically. The detailed studies of the electronic excited states reveal that the lowest triplet states (T-I) and singlet states (S-1) correspond to the n pi* excitations and all T-1 states mainly come from the electron transition of the lone-pair electrons located on the carbonyl oxygen (n(O)) to pi* orbitals and the electron transition of S-1 states depends on the geometrical conformations. The mechanism has been further confirmed by the phosphorescence and fluorescence obtained from the transition dipole auto-correlation function approach. In addition, the calculated spectra agree well with the available experimental data. (C) 2007 Elsevier B.V. All rights reserved.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/63520]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Han, M. M.,Zhao, Y.,Liang, W. Z.,et al. Theoretical study on the excited states of rotational isomers of pyridinecarboxaldehyde vapors[J],2007.
APA	Han, M. M.,Zhao, Y.,Liang, W. Z.,&赵仪.(2007).Theoretical study on the excited states of rotational isomers of pyridinecarboxaldehyde vapors..
MLA	Han, M. M.,et al."Theoretical study on the excited states of rotational isomers of pyridinecarboxaldehyde vapors".(2007).

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