A TD-DFT study of the absorption spectra of fast dye salts

被引：111

作者：

Jacquemin, D ^{[1
]}

Preat, J ^{[1
]}

Perpète, EA ^{[1
]}

机构：

[1] Fac Univ Notre Dame Paix, Lab Chim Theor Appl, B-5000 Namur, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 410卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.05.081

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 UV/visible spectra of a series of diazonium. (N-2(+)) fast dyes have been evaluated by using a time-dependent density functional theory approach explicitly taking into account bulk solvation effects. Using the PBEO functional with the 6-311 G(2d,2p) atomic basis set, the agreement between theory and experiment is excellent for these cationic species. The effects on the spectra of chemical substitution are analysed. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：254 / 259

页数：6

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