In this study, adsorption of procarbazine on the surface of fullerene (C20) was studied computationally. For this purpose, the structures of fullerene (C20), procarbazine and the derived products from the interaction of procarbazine with fullerene at three different configurations were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemented on them in the temperature range of 278-314 K at 3˚ intervals. The obtained thermodynamic parameters including Gibbs free energy changes (ΔGf), and formation enthalpy alterations (ΔHf) have revealed that the adsorption of procarbazine is exothermic, spontaneous, one-sided and experimentally feasible at the both evaluated configurations. The influence of temperature on the thermodynamic factors of the desired process was also inspected and the results indicate that 298.15 K is the best temperature for the fullerene (C20) substitution on procarbazine. Some HOMO-LUMO related parameters such as energy gap, electrophilicity, chemical hardness, maximum transferred charge index (ΔNmax) and chemical potential were also calculated and discussed in details.
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