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Thioindigo dyes: Highly accurate visible spectra with TD-DFT
Thioindigo dyes: Highly accurate visible spectra with TD-DFT
- 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