“Troublesome” Vibrations of Aromatic Molecules in Second-Order Möller−Plesset and Density Functional Theory Calculations: Infrared Spectra of Phenol and Phenol-OD Revisited
Author:
Affiliation:
1. Institute of Inorganic Chemistry, Technical University of Wrocław, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland, and Department of Chemistry, University of Leuven, 200F Celestijnenlaan, B3001, Heverlee, Belgium
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp0113376
Reference36 articles.
1. Density Functional, Hartree−Fock, and MP2 Studies on the Vibrational Spectrum of Phenol
2. Molecular Geometries and Vibrational Spectra of Phenol, Benzaldehyde, and Salicylaldehyde: Experimental versus Quantum Chemical Data
3. A Density Functional, Infrared Linear Dichroism, and Normal Coordinate Study of Phenol and its Deuterated Derivatives: Revised Interpretation of the Vibrational Spectra
4. Vibrational projection analysis: New tool for quantitatively comparing vibrational normal modes of similar molecules
5. Theoretical Study of the Ionization of Phenol−Water and Phenol−Ammonia Hydrogen-Bonded Complexes
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