عنوان مقاله [English]
نویسنده [English]چکیده [English]
The present paper is performed using the density functional theory at the quantum level of B3LYP / 6-311 + G (d, p) to determine the reactivity properties of phenylzine adsorption as an antidepressant on C60 (ih) as a drug carrier in the gas phase. Chemical properties (dipole moment), thermodynamic properties (Gibbs free energy, enthalpy, entropy and heat capacity) and electronic parameters (σ, μ, ω, χ, and η) were calculated for this drug. Based on quantum calculations, phenylzine shows good stability and reactivity. Due to the chemical structure of phenylzine, three active sites have been found for the chemical bonding of phenylzine with fullerene, all of which show thermodynamic stability with respect to the positive frequency value and the negative bond energy.