Structural analysis and vibrational spectra of a new carbacylamidophosphate compound: Experimental and Computational study

Compounds with phosphorus-containing structures are an important part of chemistry,because of their applications in medicine [1], agriculture [2] and biochemistry [3]. In thiswork, we synthesized a new carbacylamidophosphate compound, 4-NC5H4C(O)NHP(O)[NHC3H5]2 and characterized by IR,1H,13C and 31P NMR spectroscopy. The crystal structureof this compound is determined by X-ray crystallography. As a less attention has given incarbacylamidophosphates IR spectra and their assignments, we studied the observed IRspectra of the title compound and compared with calculated harmonic vibrations by DFT(B3LYP) methods.