Absorption of tranylcypramine on C60 nanocage: Thermodynamic and electronic properties | [Pakistan Journal of Pharmaceutical Sciences • 2022]

Author(s):

1. Yasaman Najibzade: Department of Chemistry, Kerman Branch, Islamic Azad University,Kerman,Iran

2. Enayatollah Sheikhhosseini: Department of Chemistry, Kerman Branch, Islamic Azad University,Kerman,Iran

3. Mohammad Reza Akhgar: Department of Chemistry, Kerman Branch, Islamic Azad University,Kerman,Iran

4. Sayed Ali Ahmadi: Department of Chemistry, Kerman Branch, Islamic Azad University,Kerman,Iran

Abstract:

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 (s, µ, ?, ? and ?) 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.

Page(s): 815-818

DOI: DOI not available

Published: Journal: Pakistan Journal of Pharmaceutical Sciences, Volume: 35, Issue: 3, Year: 2022

Keywords:

stability , reactivity , bucky ball , Tranylcypramine

References:

References are not available for this document.

Citations

Citations are not available for this document.

Citations

Downloads

Views