Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes.

ABSTRACT: 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 the applied different exchange-correlation functionals can reproduce the experimental values well. DFT calculations of the title compounds showed that the H-bond formed between the solute and solvent molecules is one of the major causes of the reversible solvatochromism observed in measured spectra. This is due to a better stabilization of the neutral form than the zwitterionic form in the polar protic

SUBMITTER: Krawczyk P 

PROVIDER: S-EPMC4427650 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature