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Thioindigo dyes: Highly accurate visible spectra with TD-DFT

Thioindigo dyes: Highly accurate visible spectra with TD-DFT

Authors :
Jaquemin, Denis
Preat, Julien
Wathelet, Valerie
Fontaine, Michele
Perpete, Eric A.
Source :
Journal of the American Chemical Society. Feb 15, 2006, Vol. 128 Issue 6, p2072, 12 p.
Publication Year :
2006

Abstract

The visible spectra of a large panel of thioindigo dyes are evaluated with the polarizable continuum method (PCM) and time-dependent density functional theory (TD-DFT), using the PBE0 functional and extended atomic basis sets. It is found that the majority of the cis thioindigo dyes are planar and their hypso-character originates from repulsion of electron densities in the excited state, and the central C=O double bond length is a good indicator of the color of the substituted thioindigo

Details

Language :
English
ISSN :
00027863
Volume :
128
Issue :
6
Database :
Gale General OneFile
Journal :
Journal of the American Chemical Society
Publication Type :
Academic Journal
Accession number :
edsgcl.144135214