The mechanism of excited-state hydrogen transfer in 2-hydroxypyridine

✍ Scribed by Andrzej L. Sobolewski

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 603 KB
• Volume: 211
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)87062-8

✦ Synopsis

The excited-state isomerization of 2-hydroxypyridine to 2( lH)-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 nn' and XI? excited singlet states have been characterized by ab initio completeactivespace 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.