Absorption of tranylcypramine on C60 nanocage: Thermodynamic and electronic properties

被引：7

作者：

Najibzade, Yasaman ^{[1
]}

Sheikhhosseini, Enayatollah ^{[1
]}

Akhgar, Mohammad Reza ^{[1
]}

Ahmadi, Sayed Ali ^{[1
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Kerman Branch, Kerman, Iran

来源：

PAKISTAN JOURNAL OF PHARMACEUTICAL SCIENCES | 2022年 / 35卷 / 03期

关键词：

DFT; Tranylcypramine; C60; bucky ball; reactivity; stability; ADSORPTION;

D O I：

10.36721/PJPS.2022.35.3.REG.815-818.1

中图分类号：

R9 [药学];

学科分类号：

1007 ;

摘要：

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.

引用

页码：815 / 818

页数：4

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