Hybrid density functionals and ab initio studies of 2-pyridone-H2O and 2-pyridone-(H2O)2

Ahmed Dkhissi, Ludwik Adamowicz, Guido Maes

Research output: Contribution to journalArticle

48 Scopus citations

Abstract

Theoretical calculations have been carried out on the interaction between water and the carbonyl base 2-pyridone. The calculations have been performed with two hybrid density functionals (B3-PW91 and B3-LYP). The comparison with experimental gas phase data as well as with results from the ab initio methods RHF and MP2 shows good performance of these functionals, especially for B3-LYP. Two stable structures were found for the 2-pyridone-H2O complex: the first one is a closed complex with two hydrogen bonds, C=OH-OH-N, while the second structure is an open complex, C=OH-OH. The theoretical results indicate that the closed complex is the most stable one due to a cooperative effect between the two H-bonds. The structure of the 2-pyridone-(H2O)2 heterotrimer is also closed with three hydrogen bonds, C=OH-OH-OH-N.

Original languageEnglish (US)
Pages (from-to)127-136
Number of pages10
JournalChemical Physics Letters
Volume324
Issue number1-3
DOIs
StatePublished - Jun 30 2000

ASJC Scopus subject areas

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

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