Semi-empirical AM1 calculation of the solvent effect on the fluorescence spectra of some dihydroquinolinones.
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.
Bakalova
S
S
Institute of Organic Chemistry, Bulgarian Academy of Sciences, Sofia. bakalova@orgchm.bas.bg
Kaneti
J
J
D004735:Energy Transfer; D008432:Mathematical Computing; D008958:Models, Molecular; D015394:Molecular Structure; D015363:Quinolones / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D013050:Spectrometry, Fluorescence / Q000379:methods
C415962:1-methyl-2,3-dihydro-4(1H)-quinolinone; C415963:2-methyl-2,3-dihydro-4(1H)-quinolinone; D015363:Quinolones; D012997:Solvents