Investigations on phosphonates metal organic frameworks (MOFs) have attracted interest during the last two decades due to their captivating network topology, structural flexibility and multiple special properties. The synthesis of 1 -phenylphosphonium acid, as precursor of metal organic framework was described. The synthesized compound was analyzed by 'H and 31P-NMR, HPLC, MS, TG and IR spectroscopy. The PM3 semi-empirical analysis of precursor was made in order to establish their design, structural properties, thermodynamic and electronic properties