synthesis, characterization, crystal structure and density functional investigation of dialkyl(phenyl((4-(phenyl diazenyl)phenyl) amino)methyl) phosphonate

The reaction of 4-phenylazo-phenylamine and benzaldehydes with dimethyl phosphite resulted in three new α-azoaminophosphonates in excellent yields. molecular identification of synthesized compounds were probed using nmr, ft-ir, and elemental analysis techniques. the single crystal x-ray diffraction studies were used to determine the molecular structure of dimethyl [(4-methoxyphenyl ((4-phenyl diazenyl) phenyl) amino) methyl] phosphonate. the synthesized molecule was crystallized in the monoclinic space group p21/c with a=11.213(2), b=19.205(4), c=11.429(2) å, β = 116.95(3), v= 2193.8(8) å3. density functional theory calculation with b3lyp/6-311++g (2d, 2p) basis set has been used to determine geometry parameters and harmonic vibrational frequencies. the optimized geometrical parameters calculated by density functional theory show satisfactory agreement with experimental values.