The absorption, emission spectra as well as ground and excited states calculations of some dimethine cyanine dyes

被引：24
作者：
Zhang, Xiang-Han [1 ]
Wang, Lan-Ying [1 ]
Zhai, Gao-Hong [1 ]
Wen, Zhen-Yi [2 ]
Zhang, Zu-Xun [1 ]
机构：
[1] NW Univ Xian, Coll Chem & Mat Sci, Minist Educ, Key Lab Synthet & Nat Funct Mol Chem, Xian 710069, Peoples R China
[2] NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 906卷 / 1-3期
关键词：
Dimethine cyanine dye; Ground and excited state calculation; Electronic absorption spectrum; Electronic emission spectrum; Solvent effect; DENSITY-FUNCTIONAL THEORY; NUCLEIC-ACIDS; AB-INITIO; FLUORESCENT DYES; DNA DETECTION; VISUALIZATION; PROBES; CELL;
D O I：
10.1016/j.theochem.2009.03.031
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The absorption and emission properties as well as electronic structure in the ground (SO) and excited states (SI) of seven dimethine cyanine dyes were investigated by time dependent density functional theory (TD-DFT) and configuration interaction singles (CIS) levels. The effect of water on the absorption and emission spectra of the dyes was taken into account using the polarizable continuum model (PCM). TD-DFT calculations provided a correct description of the electronic absorption spectra and showed that the dominant transitions of seven dye molecules presented a pi-pi(center dot) character. Scaling factor 0.72 was used on the absorption and emission wavelengths obtained by CIS method, and the scaled emission wavelengths were in good agreement with the experimental values. Compared with experimental counterparts, the average relative deviations of the absorption and emission maxima were about -2.4% and 1.7%, respectively. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：50 / 55
页数：6
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