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)

Abstract

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
Volume537
Issue number1
DOIs
Publication statusPublished - Mar 12 2001

Keywords

  • 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

Fingerprint Dive into the research topics of 'Is there an O-H···C hydrogen bond in the cation of cis o-cresol?'. Together they form a unique fingerprint.

  • Cite this