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ISSN 2311-3219 - An International Triannual Journal
2022 | Volume 10 | Issue 3
Chemical & Physical Sciences | Research article | https://doi.org/10.47262/SL/10.3.132022200
Investigation of Corrosion Inhibition Potential of Triazolopyrimidinones via Density Functional Theory and Monte-Carlo Simulations
Oluwatoba Emmanuel Oyeneyin*
Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba-Akoko, Ondo State, Nigeria
Abstract
The protection of metal parts from corrosion is important to save the cost of production of goods and lives. Twelve triazolopyrimidinone derivatives were investigated for their ability to inhibit the corrosion of metal via density functional theory and Monte Carlo (MC) simulation approaches. The electronic properties and global and local reactivity descriptors were computed at the B3LYP/6-31G(d) level of theory, using Spartan 14 software. The Mulliken charge distribution and electrostatic potential (ESP) maps were used to locate the reactive sites. The adsorption of the compounds on the surface of the stable Fe(110) was investigated in an aqueous solution using the adsorption locator module on Material Studio software. The values of energies of their frontier molecular orbitals and other reactivity descriptors suggest that these molecules displayed good corrosion inhibition potentials. The Mulliken charge distribution and electrostatic potential maps showed that they can donate electrons to the metal and at the same time accept electrons via back-donation, also rationalized by the values of their electron back-donation calculated. The molecules interacted well with Fe(110) surface in an aqueous medium, as revealed by the MC results.
A R T I C L E I N F O
Received
May 16, 2022
Revised
July 29, 2022
Accepted
August 02, 2022
Published
September 14, 2022
*Corresponding author
Oluwatoba E. Oyeneyin Email
oluwatoba.oyeneyin@aaua.
edu.ng
emmanueltoba90@gmail.com
Keywords
Triazolopyrimidinones Corrosion inhibitors
Density functional theory
Electronic properties
Reactivity descriptors
Monte Carlo simulation
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