Bakalova S, Kaneti J
Institute of Organic Chemistry, Bulgarian Academy of Sciences, Sofia.
Spectrochim Acta A Mol Biomol Spectrosc. 2000 Jul;56A(8):1443-52. doi: 10.1016/s1386-1425(99)00282-6.
The COnductor-like Screening MOdel of solvent-solute interactions of Klamt and Schüürmann, COSMO, at the semiempirical AM1 level of MO calculations, augmented by limited singles and doubles configuration interaction, proves useful for the study of solvent induced shifts of fluorescence spectra. Optimization of geometry of ground S0 and excited S1 states for each solvent separately provides estimates of the changes of solvation energy accompanying the electron transition process and helps the understanding of the related solvent-solute reorganization and fluorescence mechanisms.
