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. 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

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cresols
Cations
Hydrogen
Hydrogen bonds
Positive ions
hydrogen bonds
cations
Discrete Fourier transforms
frequency shift
Atoms
Molecules
optimization
Geometry
probes
geometry
atoms
molecules
2-cresol

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Is there an O-H···C hydrogen bond in the cation of cis o-cresol? / Vank, J. C.; Knak Jensen, S. J.; Tang, T. H.; Csizmadia, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 537, No. 1, 12.03.2001, p. 189-192.

Research output: Contribution to journalArticle

Vank, J. C. ; Knak Jensen, S. J. ; Tang, T. H. ; Csizmadia, I. / Is there an O-H···C hydrogen bond in the cation of cis o-cresol?. In: Journal of Molecular Structure: THEOCHEM. 2001 ; Vol. 537, No. 1. pp. 189-192.
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