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

Dick, Bernhard (1990) AM1 and INDO/S calculations on electronic singlet and triplet states involved in excited-state intramolecular proton transfer of 3-hydroxyflavone. Journal of Physical Chemistry 94 (15), pp. 5752-5756.

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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 ...

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Item type:Article
Date:1990
Additional Information (public):CAN 113:85170 65-5 General Physical Chemistry 577-85-5 (3-Hydroxyflavone) Role: PRP (Properties) (intramol. proton transfer in, electronic singlet and triplet states involved in excited-state, AM1 and INDO calcns. of); 12408-02-5 Role: PRP (Properties) (protonation and Proton transfer reaction, excited-state, in hydroxyflavone, calcn. of single and triplet states involved in)
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick
Identification Number:
ValueType
1990:485170Other
10.1021/j100378a028DOI
Keywords:Potential barrier (for interamol. proton transfer in hydroxyflavone, AM1 and INDO calcns. of); Energy level; Oscillator strength (of hydroxyflavone, intramol. excited-state proton transfer in relation to); Molecular orbital (Austin model 1, singlet and triplet states involved in intramol. proton transfer in hydroxyflavone calcd. using); Molecular orbital (INDO/S, singlet and triplet states involved in intramol. proton transfer in hydroxyflavone calcd. using); Energy level (excited, of hydroxyflavone, intramol. excited-state proton transfer in relation to); Protonation and Proton transfer reaction (excited-state, in hydroxyflavone, calcn. of single and triplet states involved in); intramol proton transfer hydroxyflavone INDO; electronic structure geometry hydroxyflavone INDO
Dewey Decimal Classification:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:No
Item ID:5502
Owner only: item control page

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