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1 Polish Journal of Chemistry

1 1998

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An ab initio calculation of the vibrational spectrum of pyridine N-oxide and pyridine-d-5 N oxide

Szafran M., Koput J.

Polish Journal of Chemistry

1998

Vol. 72, nr 2

368-376

Density functional theory (using Becke's exchange and Lee-Young-Parr's correlation fanctionals (BLYP) and ab initio second-order Moller-Plesset (MP2) calculations were carried out in order to investigate the molecular structure and vibrational spectra of pyridine N-oxide and its perdeuterated analog. The calculated structural and spectral features are in good agreement with the available experimental results. Most of the BLYP/6-31G(d,p) and MP2/6-31G(d,p) non-CH stretching frequencies are slightly lower than the reliable experimental assignments; the mean deviations are 23 and 21 cm(-), respectively. On the basis of agreement between calculated and experimental results, assignments of the fundamental vibrational modes were examined and some reassignments were proposed.