Theoretical study of the phosphorescence of 8-azasteroids

Abstract

We have used quantum chemical methods for a theoretical study of the luminescent characteristics (including estimating the rate constants for intramolecular T1 → S0 electronic transitions) of the molecules of four immunoactive compounds of the 8-azasteroid class. We have established that the T1 state is localized on the enaminodicarbonyl moiety that is common to all the molecules. We have shown that for the studied compounds, the phosphorescence spectra and the physical mechanisms for deactivation of the lower triplet state T1 are similar. For all the compounds, the results of the theoretical study are consistent with the corresponding conclusions of experimental studies of 8-azasteroids.