Conformation of 2-Oxo-2-dimethylamino-1,3,2-λ5- benzoxazaphosphorinane: X-Ray, NMR, and Ab initio Studies

Abstract

2-oxo-2-dimethylamino-1,3,2-λ5-benzoxazaphosphorinane 1 was synthesized and characterized by multinuclear NMR and IR spectroscopy, mass spectrometry, and elemental analysis. The structure of 1 was determined by single crystal X-ray diffraction. The conformation of 1 in both solution and in the solid state was studied. According to the results of X-ray, NMR, and ab initio studies, compound 1 adopted a twist conformation with the NMe2 group in pseudoequatorial orientation.