Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes
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Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes
The absorption and emission spectra of three azo sulfonamide compounds in different solvents were investigated theoretically by using response functions combined with density functional theory (DFT), while the solvent effect on the structure and the electronic transitions was determined using the integral equation formalism for the polarizable continuum model (IEF-PCM). The results show that th...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2015
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-015-2651-z