Abstract
The changes in NMR spectra of O, O-dimethyl-1,4-oxoazetin-2-ylphosphonate (DMOAP) in polar and non-polar solvents were studied by means of experimental and theoretical approach. The precise chemical shift assignments of DMOAP were obtained by means of 1H, 1H{ 31P}, 13C{ 1H}, 31P{H} NMR and theoretical calculations (DTF, using the IGLO II and IGLO III basis set and solvent model PCM for CHCl 3, MeOH, H 2O). An optimized structure, calculated using B3LYP/6-31G( d, p) solvent model PCM, gives three conformers in their energetic minima with various values of N C P O angle. Distribution of particular conformers, their structural differences and effect of internal or external hydrogen bonds in polar and non-polar solvents were considered as potential causes of the observed diversities in NMR spectra.
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