Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach

doi:10.1016/j.theochem.2006.08.037

	Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach
	Wang, L. Y.; Chen, Q. W.; Zhai, G. H.; Wen, Z. Y.; Zhang, Z. X.
刊名	JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
	2006-12-11
卷号	778 页码:15-20
关键词	hemicyanine dyes pyridine nucleus electronic absorption spectrum TD-DFT/PCM
ISSN号	0166-1280
DOI	10.1016/j.theochem.2006.08.037
英文摘要	A combination of time-dependent density functional theory (TD-DFT) and the polarizable continuum model (PCM) is applied to study the ground-state geometries and the properties of electronic absorption spectra for some hemicyanine dyes with pyridine nucleus. The crystal parameters of 1-methyl-4-(p-dimethylaminostyryl)-pyridinium and pi ->pi* type absorption bands of a series of hemicyanine dyes with pyridine nucleus are all reasonably reproduced at the PBE1PBE(PCM)/6-31 G(d) level. Regression analysis is used for studying theoretical results of the absorption maxima in methanol and water. Compared with experimental counterparts, estimated overall uncertainties in the absorption maxima are about +/- 2%. (c) 2006 Elsevier B.V. All rights reserved.
WOS关键词	DENSITY-FUNCTIONAL THEORY ; SOLVENT-FREE SYNTHESIS ; GENERALIZED GRADIENT APPROXIMATION ; STYRYL DYES ; 2ND-HARMONIC GENERATION ; BENZIMIDAZOLE NUCLEUS ; MICROWAVE IRRADIATION ; CHARGE PENETRATION ; CORRELATION-ENERGY ; QUINOLINE NUCLEUS
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000242920100003
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/26084]
专题	中国科学院近代物理研究所
通讯作者	Wang, L. Y.
作者单位	1.NW Univ Xian, Dept Chem, Xian 710069, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Wang, L. Y.,Chen, Q. W.,Zhai, G. H.,et al. Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2006,778:15-20.
APA	Wang, L. Y.,Chen, Q. W.,Zhai, G. H.,Wen, Z. Y.,&Zhang, Z. X..(2006).Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,778,15-20.
MLA	Wang, L. Y.,et al."Investigation of the structures and absorption spectra for some hemicyanine dyes with pyridine nucleus by TD-DFT/PCM approach".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 778(2006):15-20.