A Density Functional Theory (DFT) Study on Adsorption of a biological active ethionamide over the Surface of a Fe-decorated porphyrin system

Document Type : Research Article

Authors

1 Department of CEA, GLA University, Mathura-281406, India

2 Pharmacy college, Al-Farahidi University, Iraq

3 Department of Optical Techniques, Al-Zahrawi University College, Karbala, Iraq

4 Department of Pharmacy, Al-Noor University College, Nineveh, Iraq

Abstract

In this research, the adsorption behavior of Fe-decorated porphyrin is investigated toward ethionamide (EA) using Density Functional Theory (DFT) calculations. Total energies, geometry optimizations were obtained and Density of State (DOS) analysis was performed at B3lyp level of theory with the 6-31G* basis set. The adsorption energy (Ead) between EA and the pristine, Si-, Ga- and Al-doped graphene is changed in the following order: Ga-Complex-N(ring) > Al- Complex-N(ring) > Si-Complex-N(ring) > Complex-S. The Ead of the Graphene-EA complex is -2.552 kcal/mol, which is low and shows that the adsorption is physical. The % ΔEg= -59.61% for Si-doped graphene EA shows the high sensitivity of the Si-doped graphene to the adsorption of EA. The Eg for Ga-doped graphene-EA decreases significantly from 2.35 to 1.11 eV and the rate of change is %ΔEg = -52.75%, showing the high sensitivity of Ga-doped graphene to the adsorption of EA. However, the high Ead of -36.66 kcal/mol shows that the Ga-doped graphene can be used as a suitable sensing device only at higher temperatures. The % ΔEg= -58.98 % for Al-doped graphene-EA indicates the high sensitivity of the Al-doped graphene to the adsorption of EA. The Ead of -34.53 kcal/mol can be used as a suitable sensing device only at higher temperatures.

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Main Subjects

Chemical Review and Letters
Volume 6, Issue 2 - Serial Number 2
August 2023
Pages 128-138

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History

  • Receive Date: 25 February 2023
  • Revise Date: 19 July 2023
  • Accept Date: 19 July 2023

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