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1 2006

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Structure of 3-Hydroxy-3-methyl-pyrido[2,1-c][1,4]dihydrooxazinium Chloride Studied by X-ray, FTIR, 1H, 13C and 15N NMR and DFT Methods

Szafran M., Nowak-Wydra B., Katrusiak A., Dega-Szafran Z.

Polish Journal of Chemistry

2006

Vol. 80, nr 7

1039-1053

2-Hydroxymethyl-pyridine with chloroacetone gave 3-hydroxy-3-methyl-pyrido[2,1-c] [1,4]dihydrooxazinium chloride (1). Its crystal structure was determined by X-ray diffraction and confirmed by FTIR and NMR spectra. In DMSO and D2O solutions this compound exists in some equilibrium mixture with N-acetonyl-2-hydroxymethyl-pyridinium chloride (2). The equilibrium mixture was proved by FTIR, 1H and 13C NMR spectra. Two of the most stable conformers of both compounds (1 and 2) were analyzed by the B3LYP calculations. Correlations between the experimental 1H and 13C NMR chemical shifts for 1 and 2 and the GIAO/B3LYP/6-31G(d,p) calculatedmagnetic isotropic shielding tensors (sigma cal), delta exp= a + b x sigma calc, are reported. Agood linear relationship between the experimental and calculated data was obtained only for carbons.