Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives

Abstract
Abstract\r\nContext Corrosion, the degradation of materials due to chemical reactions with their environment presents signifcant\r\nchallenges both economically and environmentally. It afects various industries, including construction, transportation, and\r\nmanufacturing, leading to equipment failures, safety hazards, and increased maintenance costs. Coumarin derivatives have\r\nshown promise due to their inherent chemical properties and potential for biodegradability. In this study, a series of the\r\ncoumarin derivatives were examined in silico to reveal their potential corrosion inhibition properties toward the Fe(110) and\r\nCu(111) surfaces. The compounds investigated include coumarin (2H-chromen-2-one, 1), furanocoumarin (7H-furo[3,2-g]\r\nchromen-7-one, 2), dihydrofurano coumarin (2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 3), pyrano coumarin–linear type\r\n(8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one, 4), pyrano coumarin–angular type (8,8-dimethyl-2H,8H-pyrano[2,3-f]\r\nchromen-2-one, 5), bicoumarin (3,3\'-methylenebis(2H-chromen-2-one), 6), and phenyl coumarin (4-phenyl-2H-chromen2-one, 7). The fndings suggest that the bicoumarin derivative 6 exhibits the lowest adsorption energy with the Fe(110)\r\nsurface, while the same energy absolute value is about two times lower for the Cu(111) surface. This is due to the formation\r\nof a planar confguration of a molecule of 6 on the metal surfaces with the participation of both coumarin fragments upon\r\ninteracting with the Fe(110) surface, while one coumarin fragment interacts with the Cu(111) surface.\r\nMethods Density functional theory (DFT) calculations were employed to study the electronic properties of the coumarin\r\nderivatives. The specifc computational method used was B3LYP, a hybrid functional that combines with the 6–311+ +G(d,p)\r\nbasis set. Each coumarin derivative was frst subjected to a geometry optimization to fnd the most stable molecular structure.\r\nElectronic properties, dipole moments, and molecular electrostatic potential surfaces were calculated. The Monte Carlo\r\nsimulations were used to model the adsorption behavior of the coumarin derivatives on metal surfaces, namely, Fe(110)\r\nand Cu(111). These simulations allowed to visualize interaction of the studied molecules with the metal surfaces, which is\r\ncrucial for their function as corrosion inhibitors. The present study provides a comprehensive understanding of the corrosion\r\ninhibition potential of the applied coumarin derivatives. The insights gained from these methods can inform the development\r\nof efective, sustainable corrosion inhibitors that are both environmentally friendly and highly efcient.

Author
Rebaz Anwar OMER

DOI
https://doi.org/10.1007/s00894-024-06090-0

Publisher
Journal of Molecular Modeling

ISSN
0948-5023

Publish Date: