AM1 AND INDO/S CALCULATIONS ON ELECTRONIC SINGLET AND TRIPLET-STATES INVOLVED IN EXCITED-STATE INTRAMOLECULAR PROTON-TRANSFER OF 3-HYDROXYFLAVONE

被引：101

作者：

DICK, B

机构：

[1] Max-Planck-Institut für Biophysikalische Chemie, Abteilung Laserphysik

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 15期

关键词：

D O I：

10.1021/j100378a028

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Energies and geometries of the electronic ground states and vertical transition energies and oscillator strengths of singlet-singlet and triplet-triplet transitions have been calculated for both tautomer forms of 3-hydroxyflavone. The resulting energy level diagram and calculated excited-state spectra yield a consistent interpretation of the data from transient absorption measurements. It is concluded that all long-lived transient absorptions are due to triplet species and that an intrinsic barrier to proton transfer exists in the lowest triplet state. © 1990 American Chemical Society.

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页码：5752 / 5756

页数：5

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