Spectral-luminescent and proton-acceptor properties of 9-11-dehydrogenated 8-azasteroid

Author: Bazyl’ O.   Artyukhov V.   Mayer G.  

Publisher: Springer Publishing Company

ISSN: 1064-8887

Source: Russian Physics Journal, Vol.49, Iss.6, 2006-06, pp. : 567-573

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Abstract

Methods of quantum chemistry (including the method of intermediate neglect of differential overlap (INDO)) are used to calculate and to interpret the absorption and fluorescence spectra of the 9-11-dehydroderivative 2,3-dimethoxy-8-aza-D-homogon-1,3,5(10),13-tetraene-12,17a-dion (DA-1) molecule in aproton and proton-donor solvents. The electronic structure and spectra of electronically excited states of the isolated molecule and its complexes with water and proton solvates are calculated. It is demonstrated that bands in the absorption spectra are complex; they are formed by two or more electron transitions. It is established that only the charged DA-1 + H 5 O 2 + and DA-1 + 2H 3 O + complexes can fluoresce.