Is there an O-H···C hydrogen bond in the cation of cis o-cresol?

J. C. Vank, S. J. Knak Jensen, T. H. Tang, I. G. Csizmadia

Research output: Contribution to journalArticle

5 Citations (Scopus)


Ab initio and DFT geometry optimization, followed by the application of Bader's theory atoms in molecules (AIM) have been applied to probe the proposed O-H···C3- hydrogen bond in cis o-cresol. No evidence was found to support the presence of such novel type hydrogen bond. It is concluded that the observed ir frequency shift (25 cm-1) should be explained by some other means.

Original languageEnglish
Pages (from-to)189-192
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Issue number1
Publication statusPublished - Mar 12 2001


  • Ab initio and DFT computations
  • Cresol conformers
  • Neutral and cationic o-cresol
  • O-H···C3- hydrogen bond

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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