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

44 Scopus citations

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

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Energetics and cooperativity in three-center hydrogen bonding interactions. I. Diacetamide-X dimers (X=HCN, CH<sub>3</sub>OH)'. Together they form a unique fingerprint.

  • Cite this