Theoretical study around the C=C bond in a stable phosphorus ylide derived from hexamethylphosphorous triamide

A theoretical study has been performed within the phosphorus ylide derived from hexamethylphosphorous triamide around the carbon-carbon double bond (OCH3-C C-P(NMe2)3) using ab initio and DFT methods at the HF/6-31G** and B3LYP/6-31G** levels of theory in gas phase. Also, effects of temperature and solvent media were investigated. The results showed that the B3LYP/6-31G** level at solvent media and experimental temperatures provides better data in relation to experimental dynamic 1H NMR data.