Investigation of Corrosion Inhibition Potential of Triazolopyrimidinones via Density Functional Theory and Monte-Carlo Simulations

The protection of metal parts from corrosion is important to save the cost production goods and lives. Twelve triazolopyrimidinone derivatives were investigated for their ability inhibit via density functional theory Monte Carlo (MC) simulation approaches. electronic properties global local reactivity descriptors computed at B3LYP/6-31G(d) level theory, using Spartan 14 software. Mulliken charge distribution electrostatic potential (ESP) maps used locate reactive sites. adsorption compounds on surface stable Fe(110) was in an aqueous solution locator module Material Studio values energies frontier molecular orbitals other suggest that these molecules displayed good inhibition potentials. showed they can donate electrons same time accept back-donation, also rationalized by electron back-donation calculated. interacted well with medium, as revealed MC results.