Electronic structure and spectroscopic properties of anti-HIV active aminophenols

• Published in: Optics and spectroscopy Vol. 112; no. 2; pp. 223 - 232
• Main Authors: Bazyl’, O. K., Artyukhov, V. Ya, Maier, G. V., Tolstorozhev, G. B., Raichenok, T. F., Skornyakov, I. V., Shadyro, O. I., Sorokin, V. L., Ksendzova, G. A.
• Format: Journal Article
• Language: English
• Published: Dordrecht SP MAIK Nauka/Interperiodica 01-02-2012
• Subjects: Condensed-Matter Spectroscopy; Lasers; Optical Devices; Optics; Photonics; Physics; Physics and Astronomy; Molecular Electrostatic Potential; Aminophenol; Proton Acceptor Property; Tert Butylphenyl; Tert Butyl Substituent
• ISSN: 0030-400X; 1562-6911
• DOI: 10.1134/S0030400X12010031

We have measured the absorption and fluorescence spectra and fluorescence quantum yields of sulphone-containing anti-HIV active
o
-aminophenol molecules in an inert solvent, hexane, and in a polar solvent, acetonitrile. We have studied IR Fourier-transform spectra and examined structural features of
o
-aminophenols with different substituents in solutions and crystals. Functional groups of molecules that are involved in the formation of hydrogen bonds have been revealed. Proton acceptor properties of
o
-aminophenol molecules have been theoretically evaluated using the method of molecular electrostatic potential. Using quantum chemistry methods, we have calculated and interpreted absorption and fluorescence spectra of
o
-aminophenols. Calculation data are compared with experimental results. We have determined the main channels and mechanisms of photophysical relaxation processes in
o
-aminophenols.