10.1007/s40097-015-0181-y

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

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  • F. Najafi*1,
  • K. Zare2,
  1. Department of Chemistry, Roudehen Branch, Islamic Azad University, Roudehen, IR
  2. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, IR
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Published in Issue 07-12-2015

How to Cite

Najafi, F., & Zare, K. (2015). Survey of quantum mechanic calculations on combination of carbon nanotube and Methotrexate drug. Journal of Nanostructure in Chemistry, 6(1 (March 2016). https://doi.org/10.1007/s40097-015-0181-y
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Abstract

Abstract 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.

Keywords

  • Dielectric constant,
  • QM,
  • Methotrexate or MTX,
  • Carbon nanotube or CNT
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