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Vibrational spectra and structure of benzil and its 18O- and d10-labelled derivatives: a quantum chemical and experimental study.

Authors
  • Kolev, Tsonko M
  • Stamboliyska, Bistra A
Type
Published Article
Journal
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
Publisher
Elsevier
Publication Date
Dec 01, 2002
Volume
58
Issue
14
Pages
3127–3137
Identifiers
PMID: 12511097
Source
Medline
License
Unknown

Abstract

Geometry and vibrational spectroscopic data of benzil-d0 benzil-d10 and benzil-18O calculated at various levels of theory (RHF/6-31G*, B3LYP/6-31G*, BLYP/6-31G*) are reported. The theoretical results are discussed mainly in terms of the comparisons with infrared (4000-100 cm(-1)) and Raman (4000-50 cm(-1)) spectral data. The calculated isotopic frequency shifts, induced by the 18O- and d10-labeling, are in a good agreement with the measured values. A complete vibrational assignment was made with the help of ab initio force field calculations. The data thus obtained were used for reassigning some vibrational frequencies. The results of the optimized molecular structure obtained on the basis of RHF and the DFT calculations are presented and compared with the experimental X-ray diffraction for the benzil-d0 single crystal. It turns out that the best structural parameters are predicted by the B3LYP/6-31G* method.

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