Solvent effect on indocyanine dyes: A computational approach

被引:51
作者
Bertolino, Chiara A.
Ferrari, Anna M.
Barolo, Claudia
Viscardi, Guido
Caputo, Giuseppe
Coluccia, Salvatore
机构
[1] Univ Turin, Dipartimento Chim, IFM, I-10125 Turin, Italy
[2] Univ Turin, NIS Ctr Excellence, I-10125 Turin, Italy
[3] Univ Turin, Dipartimento Chim Gen & Organ Applicata, I-10125 Turin, Italy
关键词
cyanine; TD-DFT; PCM; PPP;
D O I
10.1016/j.chemphys.2006.07.045
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 solvatochromic behaviour of a series of indocyanine dyes (Dyes I-VIII) was investigated by quantum chemical calculations. The effect of the polymethine chain length and of the indolenine structure has been satisfactorily reproduced by semiempirical Pariser-Parr-Pople (PPP) calculations. The solvatochromism of 3,3,3',3'-tetramethyl-NN'-diethylindocarbocyanine iodide (Dye I) has been deeply investigated within the ab initio time-dependent density functional theory (TD-DFT) approach. Dye I undergoes non polar solvation and a linear correlation has been individuated between absorption shifts and refractive index. Computed absorption lambda(max) and oscillator strengths obtained by TD-DFT are in good agreement with the experimental data. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码:52 / 59
页数:8
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