[Chloro(difluoro)acetyl]phosphoramidic acid dichloride ClF2CC(O)NHP(O)Cl2, synthesis, vibrational and NMR spectra and theoretical calculations

The synthesis of a new carbacylamidophosphate compound, [chloro(difluoro)acetyl]phosphoramidic acid dichloride (ClF2CC(O)NHP(O)Cl2), is reported along with its FTIR, Raman and mass spectra. The theoretical vibrational spectra were used to perform a tentative assignment of the observed bands. Quantum chemical calculations were realized with ab initio and density functional theory (DFT) methods using different levels of approximation. The title compound was analyzed as a dimer with Ci symmetry (CO double bond in anti position with respect to the PO double bond). The simulation of the potential energy surface was performed varying the dihedral angles ϕ(ClCCN) and ω(CCNP) using HF and B3LYP methods. The harmonic vibrations obtained by all theoretical methods are in good agreement with the experimental results. 1H, 13C and 31P NMR are also reported.