Journal
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
Volume 130, Issue 2-3, Pages 101-111Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/S1010-6030(99)00206-3
Keywords
fluorescence; proton transfer; ab initio calculations
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The azoles 2-(2'-hydroxyphenyl) oxazole (HPO) and 2-(2'-hydroxyphenyl) -4-methylthiazole (HPT) have been synthesised and studied in order to compare their photophysical characteristics. Their absorption and emission properties are reported in non-polar, alcoholic and aqueous media. Ground and excited state pK data were determined by spectroscopy and a model is proposed to explain the behaviour of HPT and HPO as a function of the pH. Excitation spectra and quantum chemical calculations suggest an equilibrium of ground state conformers. The calculations also predict a small energy barrier for rotation in the first excited singlet state for the proton transferred tautomers. The resulting twisted structure of the tautomer form possesses a biradicaloid nature, and is near-degenerate in energy with the first excited triplet state. (C) 2000 Elsevier Science S.A. All rights reserved.
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