AM1 and INDO/S calculations on electronic singlet and triplet states involved in excited-state intramolecular proton transfer of 3-hydroxyflavone

URN to cite this document:: urn:nbn:de:bvb:355-epub-55029
DOI to cite this document:: 10.5283/epub.5502

Dick, Bernhard

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Date of publication of this fulltext: 05 Aug 2009 13:50

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Abstract

Energies and geometries of the electronic ground states and vertical transition energies and oscillator strengths of singlet-singlet and triplet-triplet transitions have been calcd for both tautomer forms of 3-hydroxyflavone. The resulting energy level diagram and calcd. excited-state spectra yield a consistent interpretation of the data from transient absorption measurements. It is concluded ...