Reactivity and Fe-complexation investigation by computational simulation studies on phenyltetrazole derivatives as mild steel corrosion inhibitors in aqueous acidic medium

• Published in: Journal of molecular liquids Vol. 349; p. 118169
• Main Authors: EL Hassani, A.A, El Adnani, Z., Benjelloun, A.T., Sfaira, M., Mcharfi, M., Benzakour, M., Zarrouk, A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2022
• Subjects: Complexes; Corrosion inhibitors; DFT; Fukui functions; Molecular dynamics simulation; Phenyltetrazole derivatives; Fukui functions; Phenyltetrazole derivatives; Corrosion inhibitors; DFT; Molecular dynamics simulation; Complexes
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2021.118169

•DFT method, was carried out in order to investigate the adsorption four phenyltetrazole derivatives on the steel surface.•Molecular dynamics simulation approach was used to predict the type of molecules adsorption.•Cl-Ph-T was adsorbed parallel on the steel surface and its heteroatoms were oriented towards the metallic surface.•Negative values of the adsorption energies attested that adsorption was spontaneous. B3LYP, B3PW91, CAM-B3LYP, HCTH, ωB97XD, and M06-2X are six hybrid correlation-exchange and meta-GGA functionals, with 6-31G(d,p) basis set for the H, C, N, O and Cl atoms and the LANL2DZ basis set for the Fe atom. Utilized to determine the most favorable to be applied with phenyltetrazole derivatives, namely: 5-phenyl-1H-tetrazole (Ph-T), 5-p-tolyl-1H-tetrazole (Me-Ph-T), 5-(4-methoxyphenyl)-1H-tetrazole (Me-O-Ph-T), 5-(4-chlorophenyl)-1H-tetrazole (Me-O-Ph-T), and 5-(4-chlorophenyl) (Cl-Ph-T). Aside from that, the quintet complexes were the most stable of the spin multiplicities studied. Furthermore, three forms of interactions between Fe and phenyltetrazole compounds are identified using Fukui functions, including Fe-Me/Me-O/Cl, Fe-ϕ, and Fe-N among eleven complexes. The meta-GGA functionals are ideally suited to predict metal–ligand interaction in the complexes investigated, which contain the transition metal iron with unsaturated valences. While the bond energies and enthalpies estimated for the two Fe- Me-O-Ph-T and Fe- Cl-Ph-T complexes are the lowest and almost identical, the two inhibitors investigated act similarly. Furthermore, chemisorption is promoted by the flatness of the Cl-Ph-T and Me-O-Ph-T inhibitors. Moreover, the adsorption energy of the Cl-Ph-T and Me-O-Ph-T inhibitors. (-185.661 and −186.005 kcal/mol, respectively), suggests that they are the most stable and strongest adsorption systems demonstrated by MDS. The discovered dynamic descriptors were in excellent accord with the quantum study's findings.