Thioxo, Oxo and Seleno 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 Xray
diffraction methods.