Adsorption of Bupropion on C60 Nanocage: Thermodynamic and Electronic Properties

Abstract

Bupropion is a drug primarily used for treating major depressive disorder and helping smokers quit smoking. Bupropion is a fairly effective antidepressant, but it leads to restlessness and palpitations at relatively high doses. In addition, it is used as an adjunct in cases where the patient has an incomplete response to first-line SSRI antidepressants. Bupropion is also the only drug approved for seasonal affective disorder. In the present work, the properties of bupropion related to reactivity and the chemical structure regarding its medicinal properties were obtained in the adsorption process of bupropion on fullerene (as an adsorbent) in the gas phase using DFT / B3LYP / 6-311 + G (d, p). Further, the adsorption phenomenon on the fullerene molecule was chemically studied and the adsorption energy was calculated. Chemical structure parameters including dipolar moment (µ=1.2151), thermodynamic properties including Gibbs free energy (G=-2879.11 kJ), enthalpy (H=-2879.45 kJ), entropy (+75.26 kJ/mol) as well as thermodynamic capacity (98.32 kJ/mol)), and electronic parameters (σ (0.51), µ(-4.06), ω(4.20), χ(4.06), and η(1.96) all data in eV ) which are effective in justifying the chemical behavior of the compound were calculated. Calculating stability and reactivity by HOMO (-6.03 eV) and LUMO (-2.03 eV) bupropion energies, five chemically active regions for bupropion were found, all of which had thermodynamic stability. This study indicated that his adsorption helps to transfer bupropion to biological systems.

Keywords

• dft
• bupropion
• c60
• reactivity
• stability