Nature of electronically excited states and spectral-luminescent properties of sulfonamide in water
The paper presents an experimental and theoretical study of the electronic absorption and fluorescence spectra of sulfonamide in water. Quantum-chemical interpretation of the spectra was performed by the semiempirical method of INDO. The proton-acceptor centers of sulfonamide were determined by the MEP method, which allowed us to reasonably construct the geometry of complexes with H-bonds of the sulfonamide molecule with water. The results of calculations of absorption spectra agree satisfactorily with the experimental spectra. It was found that the main proton-acceptor centers of sulfanilamide are the oxygen atoms of the SO2NH2 group. The quantum yield of fluorescence of sulfanilamide in water is 0.49. The best correspondence to the experimental absorption spectrum was obtained when considering the complex of the neutral form of sulfanilamide with water of the composition 1:2. The best correspondence to the experimental fluorescence spectrum was obtained when calculating the fluorescence properties of the diprotonated form of sulfonamide.
Keywords
sulfonamide,
quantum-chemical calculation,
absorption,
fluorescence,
electronically excited statesAuthors
| Bezlepkina Nadezhda P. | Tomsk State University | nadezhda.bezlepkina174833@mail.ru |
| Bazyl Olga K. | Tomsk State University | olga.k.bazyl@gmail.com |
| Tchaikovskaya Olga N. | Tomsk State University | tchon@phys.tsu.ru |
| Mayer Georgiy V. | Tomsk State University | mayer_gv@mail.tsu.ru |
Всего: 4
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