DFT computations on a novel nanosized phosphoramide compound

The nanoparticles of a newphosphoramide with formula (4-CH3C6H4S(O)2NH)P(O)(NHCH2C6H5)2 (1) wassynthesized and characterized by 1H, 13C, 31P NMR, FT–IR spectroscopy, XRD, FE-SEM, and elemental analysis. The 13CNMR spectrum displays two sets of signals for the phenyl carbon atoms of benzyl amine (eight peaks) as well as twoseparate signals for the 4-CH3 aliphatic carbon atom possibly due to the presence of a prochiral phosphorus center. TheFE-SEM images indicated spherical morphology and an average size of 20 nm for the particles. The DFT calculations bothin the gas phase and in four solvents illustrated that this molecule is more stable at B3PW91 than B3LYP level.Interestingly, comparable computational results were obtained in acetone and methanol solvents as well as in DMSO andethanol.

Keywords:

Phosphoramide , FE-SEM , Nanoparticle , NMR , DFT computation