Thioxo, Oxo, Seleno and diastereomeric cyclophosphamides containing 1,3,2-dioxaphosphorinane
are prepared by a one-step chemical reaction. Their structural determination is carried out by means of Nuclear
Magnetic Resonance NMR (31P, 1 H, 13C) and High-Resolution Mass Spectroscopy (HRMS). The conformational
study of diastereomeric products is described. Density Functional Theory (DFT) calculations allowed the
identification of preferred conformations. Experimental and calculated 31P, 13C, 1H NMR chemical shifts are
compared. The molecular structure of the 2-Benzylamino-5-methyl-5-propyl-2-oxo-1,3,2-dioxaphosphorinane
(3d) has been determined by means of crystal X-ray diffraction methods.