Absorption of tranylcypramine on C60 nanocage: Thermodynamic and electronic properties.

Reactivity characteristics of Tranylcypramine and adopting on C60 (ih) in gas and water phases have been focused in the present work, using DFT B3LYP/6-311+G (d, p). Calculation of chemical structure (dipole momentum), thermodynamic features (gibbs free energy, enthalpy, entropy, as well as thermal capacity) and electronic parameters (σ, μ, ω, χ and η) were carried out. Based on the calculations of HOMO and LUMO energy, Tranylcypramine indicated the properties of stability and reactivity. There are two active sites for Tranylcypramine, which both show thermodynamic stability.