Theoretical and experimental 1H and 13C NMR spectra of 3-hydroxypyridine, 3-methoxypyridine, and N-ethyl-3-oxypyridinium betaine

• Autorzy: Komasa A. , Szafran M.
• Języki publikacji: EN

Abstrakty

EN

1H and 13C NMR chemical shifts for neutral (3-hydroxypyridine and 3-methoxypyridine) and zwitterionic (N-ethyl-3-oxypyridinium betaine and 3-pyridone) molecules were calculated by GIAO/B3LYP/6-31G(d,p) and IGLO/deMon/NMR approaches. Linear correlations between the calculated and experimental 1H and 13C NMR chemical shifts for 3-hydroxypyridine, 3-methoxypyridine, and N-ethyl-3-oxypyridinium betaine suggest that the 3-hydroxy tautomer is dominant in DMSO-d6. The lack of such a correlation for 3-pyridone indicates an absence of this species in DMSO-d6 solution.

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2004
• Tom: Vol. 10, nr 1
• Strony: 47--56
• Opis fizyczny: Bibliogr. 18 poz., rys.

Twórcy

autor

Komasa A.

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

autor

Szafran M.

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

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