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

• Autorzy: Szafran M. , Koput J.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ab initio calculation; pyridine N-oxide; density functional theory; Moller-Plesset theory; vibrational spectra

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 1998
• Tom: Vol. 72, nr 2
• Strony: 368--376
• Opis fizyczny: Bibliogr. 28 poz., tab.

Twórcy

autor

Szafran M.

autor

Koput J.

• Faculty of Chemistry A. Mickiewicz University 60-780 Poznań Poland,