A DFT STUDY ON THE INTERACTIONS BETWEEN PHOSPHORAMIDES AND C60

The physical adsorptions of two different phosphoramide molecules with formula [NH(CH2)3O]P(O)(N[(CH2)3Cl]2) (A) and [NH(CH2)3O]P(O)(N[(CH2)3Br]2) (B) on the surface offullerene-C60 were calculated using Gaussian 98 software in Linux media at DFT (B3LYP) level oftheory with 6-31G(d) standard basis set. The binding energies for the physical adsorption, E(binding), were obtained from the equation E(binding) = E(complex) – [E(Full) + E(Ph)] and the atomization stabilization energies for distinct phosphoramides A, B and fullerene-C60 molecules were computed from theequation E(atomization) = E(molecule) – i E(i), i = atom or ion. The binding energy of phosphoramide A isgreater than that of B while the binding energy of compound 2 formed between B and C60 is more negative (almost two times greater) than that of compound 1 formed between A and C60. The dipolemoment of fullerene-C60 is very much low (0.0003 Debye) and the dipole moment of phosphoramidesA and B are approximately equal but the dipole moment of compound 1 (4.3028 Debye) is smaller than that of 2 (5.5684 Debye). Thus, the adsorption of phosphoramide on fullerene-C60 has increased the overall polarity. The lipophilicities of compounds fullerene-C60, A, B, 1 and 2 were computed using Hyperchem software and it was found that the order is as B≈A>1≈2>C60.

کلیدواژه ها:

DFT calculation ، Fullerene-C60 ، Physical adsorption ، Phosphoramide ، Log P