PM3 study of the electronic spectra of some substituted aminocoumarins

The photophysical properties of some 7-aminocoumarins have been investigated by PM3/CI method. Solvent effects have been evaluated by the continuum reaction field approach. The results show that all the molecules emit from a planar internal charge transfer (ICT) state. Radiationless decay occurs via...

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Bibliographic Details
Published inJournal of molecular structure. Theochem Vol. 426; no. 1; pp. 145 - 153
Main Authors Garzillo, Carmine, Improta, Roberto, Peluso, Andrea
Format Journal Article
LanguageEnglish
Published Elsevier B.V 09.03.1998
Subjects
Aminocoumarins
Laser dyes
PM3 study
Radiationless decay
Ultrafast salvation effects
Aminocoumarins
Laser dyes
Radiationless decay
Ultrafast salvation effects
PM3 study
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Summary:The photophysical properties of some 7-aminocoumarins have been investigated by PM3/CI method. Solvent effects have been evaluated by the continuum reaction field approach. The results show that all the molecules emit from a planar internal charge transfer (ICT) state. Radiationless decay occurs via the twisted ICT state, no evidence of a deactivation path via pyramidalization of the amino group has been found. Computed potential energy barriers for the torsional motion of the amino group are in line with the observed rate constants for nonradiative decay.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(97)00423-5