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Abstract
The excited-state isomerization of 2-hydroxypyridine to 2(1H)-pyridone is considered as a model for UV photo-induced intramolecular hydrogen (or proton) transfer in systems without an intramolecular hydrogen bond. The potential energy functions of the electronic ground as well as of the lowest nπ* and ππ* excited singlet states have been characterized by ab initio complete-active-space self-consistent-field calculations. The results suggest that photo-induced proton transfer in an isolated molecule occurs via successive dissociation and association of the mobile hydrogen atom.
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