Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers (X=HCN, CH3OH)

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)6030-6035
Journal / PublicationJournal of Chemical Physics
Volume115
Issue number13
Publication statusPublished - 1 Oct 2001
Externally publishedYes

Abstract

Intermolecular three-center H-bond interactions of the type A1HA2 were studied using ab initio molecular orbital and density functional theory. The diacetamide-X dimers (X=HCN, CH3OH) were used as model systems. The trans-trans conformer of diacetamide was chosen as a suitable model for a system having two proton acceptor atoms held in the proper arrangement to form a three-center H bond. Results of the study support the notion that intermolecular three-center H-bond formation is a process that gives rise to negative cooperative effects.

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Citation Format(s)

Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers (X=HCN, CH3OH). / Parra, Rubén D.; Furukawa, Makoto; Gong, Bing et al.
In: Journal of Chemical Physics, Vol. 115, No. 13, 01.10.2001, p. 6030-6035.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review