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

Rubén D. Parra, Makoto Furukawa, Bing Gong, X. C. Zeng

Research output: Contribution to journalArticle

43 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)6030-6035
Number of pages6
JournalJournal of Chemical Physics
Volume115
Issue number13
DOIs
StatePublished - Oct 1 2001

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Hydrogen bonds
dimers
Molecular orbitals
hydrogen
Density functional theory
Protons
interactions
Atoms
molecular orbitals
density functional theory
protons
atoms
iocarmate meglumine

ASJC Scopus subject areas

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

Cite this

Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers (X=HCN, CH3OH). / Parra, Rubén D.; Furukawa, Makoto; Gong, Bing; Zeng, X. C.

In: Journal of Chemical Physics, Vol. 115, No. 13, 01.10.2001, p. 6030-6035.

Research output: Contribution to journalArticle

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