DFT/B3-LYP study of the hydrogen-bonding cooperativity: Application to (2-pyridone) 2 , 2-pyridone- H2O , 2-pyridone- CH3OH and 2-pyridone- CH3OCH3

A. Dkhissi, R. Ramaekers, L. Houben, L. Adamowicz, G. Maes

Research output: Contribution to journalArticle

38 Scopus citations

Abstract

DFT/B3-LYP(6-31++G**) calculations are used to provide information on closed N-HOH-bonded complexes, containing two hydrogen bonds. The studied model systems with two H-bonds are the 2-pyridone dimer, 2-pyridone-H2O and 2-pyridone-CH3OH. For the sake of comparison, the open, singly H-bonded complex 2-pyridone-CH3OCH3 is also examined. In the closed H-bonded complexes, an H-bond cooperativity effect has been observed, but it depends on the linearity of the hydrogen bond N-HO. For the 2-pyridone dimer, which has the perfect, linear geometry, the strongest cooperativity is observed, whereas in all the other closed H-bonded systems, the cooperativity is reduced by deformation from the linear H-bond geometry. These observations are illustrated by different correlations established between the H-bond angle and other characteristic H-bond parameters.

Original languageEnglish (US)
Pages (from-to)553-560
Number of pages8
JournalChemical Physics Letters
Volume331
Issue number5-6
DOIs
StatePublished - Dec 8 2000

ASJC Scopus subject areas

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

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