Survey of quantum mechanic calculations on combination of carbon nanotube and Methotrexate drug

被引：5
|
作者：
Najafi F. [1 ]
Zare K. [2 ]
机构：
[1] Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen
[2] Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran
来源：
Journal of Nanostructure in Chemistry | 2016年 / 6卷 / 1期
关键词：
Carbon nanotube or CNT; Dielectric constant; Methotrexate or MTX; QM;
D O I：
10.1007/s40097-015-0181-y
中图分类号：
学科分类号：
摘要：
The combination of a carbon nanotube and Methotrexate (an ordinary form of anticancer drug) was investigated based on the Hartree–Fock theory calculations in the gas phase, water and ethanol environment. Thermodynamic functions including Gibbs free energy, entropy, enthalpy changes were computed at different temperatures. We found a relation between dipole moment of the solute and dielectric constant of the solvent. The Gibbs free energy of solvation is reduced by increasing the dielectric constant of solvents. © 2015, The Author(s).
引用
收藏
页码：57 / 63
页数：6
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