Vibrational spectra and theoretical calculations of [(trifluoromethyl)sulfonyl] phosphorimidic trichloride (CF3SO2NPCl3)

Vibrational, structural and configurational properties of [(trifluoromethyl)sulfonyl]phosphorimidic trichloride (CF3SO2NPCl3) have been studied by FT-IR and Raman spectroscopy (liquid phase) and quantum chemical calculations using the 6-311++G(d) basis set with MP2, HF and B3LYP approximations. CF3SO2NPCl3 exists as a single conformer belonging to the C1 symmetry group. The assignment of the vibrational fundamental modes was rationalized in terms of the comparison with reported data for similar molecules and quantum chemical calculations at different levels of approximation. Stabilization energy values for the main orbital interactions derived from a natural bond orbital analysis (NBO) are presented.