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.
- Ab initio and DFT computations
- Cresol conformers
- Neutral and cationic o-cresol
- O-H···C3- hydrogen bond
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry