Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5408091 | Journal of Molecular Liquids | 2017 | 44 Pages |
Abstract
Solvatochromic behavior of (E)-4-(2,5-dioxo-2H-pyrrol-1(5H)-yl)-N-(4-(phenyldiazenyl)phenyl) benzamide (MIAz) was investigated using electronic absorption spectra in solvents with different polarities. The electronic structure of MIAz has been detailed by DFT method at B3LYP/6-311Â ++G(d,p) level of theory. The changes in the electronic absorption band positions as a function of the solvent polarity were discussed using different solvent parameters such as Kamlet-Taft, Lippert-Mataga methods, four-parameter Catalan and Laurence polarity scales. The theoretical electronic absorption spectra of MIAz were computed by time-dependent density functional theory at B3LYP/6-311Â ++G(d,p) level. The computed absorption spectral data of MIAz are in good agreement with the experimental results. The HOMO-LUMO energy gap, molecular electrostatic potential and solvent accessible surface for MIAz were also performed at 6-311Â ++G(d,p) level of theory.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Anton Airinei, Dragos Lucian Isac, Mihaela Homocianu, Corneliu Cojocaru, Camelia Hulubei,