Theoretical density functional and ab initio computational study of different types of hydrogen-bonding

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

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

Computational calculations have been carried out at the B3-LYP/6-31 + + G** and RHF/6-31 + + G** levels of theory to determine the equilibrium structures of complexes formed between the tautomers 2-hydroxypyridine and 2- oxopyridine with HCl. Different types of hydrogen-bonding have been found: two closed complexes of type III (proton transfer), each containing two hydrogen bonds i.e. N-H+···Cl-···H-O and C=O-H+···Cl-···H-N, two open complexes of intermediate type I → II: N···H···Cl and C=O···H-Cl, and one open complex of type I:H-O···H-Cl. A comparison of the experimental and calculated IR frequencies demonstrates that the most accurate spectral parameters are predicted by the B3-LYP/6-31 + + G** method, especially when this method is used with a set of different scaling factors.

Original languageEnglish (US)
Pages (from-to)27-31
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume487
Issue number1-2
DOIs
StatePublished - Sep 17 1999

Keywords

  • Ab initio calculations
  • Acid-base complexes
  • Hydrogen-bonding
  • Proton transfer DFT
  • Tautomerism

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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