Double-proton-transfer in [2,2′-bipyridine]-3,3′-diol: An ab initio study

Andrzej L. Sobolewski, Ludwik Adamowicz

Research output: Contribution to journalArticle

46 Scopus citations

Abstract

The intramolecular two-proton transfer reaction in the ground and lowest excited states has been characterized for the model molecule of [2,2′-bipyridine]-3,3′-diol (BP(OH)2) with the use of ab initio techniques. In accord with the experimental findings it has been determined that only a single tautomeric form of BP(OH)2 exists in the ground state (di-enol form) and in the lowest excited single state (di-keto form), respectively. The excited-state proton transfer reaction occurs on an essentially barrierless potential energy surface. There is a significant barrier for the proton transfer reaction on the lowest excited triplet state surface.

Original languageEnglish (US)
Pages (from-to)33-41
Number of pages9
JournalChemical Physics Letters
Volume252
Issue number1-2
DOIs
StatePublished - Apr 5 1996

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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