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

Rubén D. Parra, Bing Gong, X. C. Zeng

Research output: Contribution to journalArticle

58 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)6036-6041
Number of pages6
JournalJournal of Chemical Physics
Volume115
Issue number13
DOIs
StatePublished - Oct 1 2001

ASJC Scopus subject areas

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

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