Abstract
•Corrosion inhibition potential of Calotropis procera was investigated using computational studies.•Results showed that investigated phytochemicals interact with metal surface using donor-acceptor mechanism.•These phytochemicals acquires the flat or nearly flat orientation and provide excellent surface coverage.•4′Methyl-2 Phenylindole and 5,12-Naphthacenedione, 8-ethyl serve as most effective phytochemicals.•Functional groups and π-electrons of multiple bonds orient towards metal surface.
Plant extracts of different parts such as leaves, stem, bark, peel, flower etc. are widely utilized as environmental friendly corrosion inhibitors at the place of traditional toxic organic corrosion inhibitors. Ideally, use of aqueous extract would be preferred over organic extract as farmer one can be prepared more eco-friendly and economically than latter one. In the present investigation, corrosion inhibition potential, chemical reactivity and adsorption tendency of phytochemicals present in the Calotropis procera flower has been described with the aid of computational analyses. Literature study suggests that various phytochemicals are present in the Calotropis procera plant. Computational studies were performed on this phytochemicals to find out the most effective one. Results suggests that 4′Methyl-2 Phenylindole and 5,12-Naphthacenedione, 8-ethyl serve as the most effective inhibitors and they become effective by adsorbing on the metallic surface using their functional groups and aromatic rings. In other phytochemicals, polar functional groups and π-electrons of multiple bonds orient towards metal surface whereas long hydrophobic chains directed toward the solution side.