Environmental effects on absorption spectra of isoalloxazine. A theoretical study

Abstract

The spectral behaviour of isoalloxazine has been studied at INDO/S level. The influence of various environments on the electronic properties of isoalloxazine have been studied theoretically following the supermolecule approximation or by a self-consistent reaction field approach, corrected for the electronic polarizability of solvents. Also the effect of deviation from planarity has been tested. Results exclude large deviations from planarity of the molecule and point out the relevance of the dynamic polarizability of solvents and of dispersion forces in determining the spectral shifts.