Theoretical properties of Thiazepine and its derivatives on inhibition of Aluminium Al (110) surface

Abstract

In this work, corrosion inhibition of Aluminium was evaluated theoretically through quantum functions. The studied molecules thiazepine and its derivatives were optimized and simulated with local density function B3LYP using DFT-D under restricted spin polarization DNP basis to obtain the stable geometry of the thiazepine structures. the Fukui density functions were evaluated to determine the frontier molecular orbitals (FMO) of the compounds. The number of adsorption sites (physisorption) was the mode of interaction with the heteroatoms such as Chlorine, Nitrogen, Sulphur oxygen and methylene (-CH2-) functional groups serving as the focal point for the selectivity of the donation and acceptance of electrons between the metal and the pyrimidine molecules as (ω+) electron accepting power and (ω−) electron donating power complement each other. The adsorption efficiency of the molecules as obtained by the simulated molecules was in the order PTA>CTA>ATP>TZP. Selectivity of the molecules was observed as the thiazepine molecules donate electrons more to p-orbital of the Al (110) surface