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 (sigma, mu, omega, chi and eta) 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.

Automated summary

This study focuses on the reactivity characteristics of Tranylcypramine in gas and water phases and its adoption on C60 (ih). DFT B3LYP/6-311+G(d, p) calculations were conducted to determine the chemical structure (dipole momentum), thermodynamic features (Gibbs free energy, enthalpy, entropy, thermal capacity) and electronic parameters (sigma, mu, omega, chi, eta) of Tranylcypramine. Based on the calculations of HOMO and LUMO energy, Tranylcypramine exhibits stability and reactivity. Tranylcypramine has two active sites, both of which show thermodynamic stability.