A theoretical insight into the internal H-bond and related rotational motion and proton transfer processes of 1-hydroxy-2-acetonaphthone in the S0 state

Juan Angel Organero, Irene García-Ochoa, Miquel Moreno, José Maria Lluch, Lucía Santos, Abderrazzak Douhal

Research output: Contribution to journalArticleResearchpeer-review

24 Citations (Scopus)

Abstract

Ab initio calculations at the S0 state of 1-hydroxy-2-acetonaphthone reveal the existence of several conformers that result from the hydroxyl and acetyl groups rotation and a coupled proton-transfer and twisting motion on the potential-energy surface. The most stable structure has an O-H.O=C internal H-bond. The bulk effect on the stability of the structures was studied through a continuum model. Specific interactions with two bridged molecules of water lead to the breaking and making of H-bonds and to the stabilization of rotamers.
Original languageEnglish
Pages (from-to)83-89
JournalChemical Physics Letters
Volume328
Issue number1-2
DOIs
Publication statusPublished - 22 Sep 2000

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