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.