Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

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Original languageEnglish
Pages (from-to)6036-6041
Journal / PublicationJournal of Chemical Physics
Issue number13
Publication statusPublished - 1 Oct 2001
Externally publishedYes


A comprehensive ab initio study was conducted on a series of amide structures containing intramolecular two- and three-center H-bonding interactions. The superior strength of a two-center H bond in a six-membered ring as opposed to a five-membered ring was demonstrated by a consortia of H-bonding indicators. The results show that the relative stability of isomers containing a H bond does not necessarily parallel the strength of the H-bond itself.

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