Abstract
As anticorrosive materials, natural products such as flower extracts are widely used. In lieu of using the whole product, it is better to apply the isolated phytochemical active component among all existing components in the flower as anticorrosive. Therefore, identifying the component or components responsible for anticorrosion paves the road for its experimental synthesis and effective application. In the present investigation, a comprehensive investigation of three phytochemicals present in Allium Jesdianum (AJ) flower, namely Methyl heptadecanoate (Palmitic acid), Ethyl (9Z,12Z)-octadeca-9,12-dienoate (a-Linolenic acid), and Icosan-1-ol (1-Ecosanol) was characterized using computational methods (DMol3, and Monti Carlo (MC) simulations) to determine the inhibition potentials for corrosion, chemical reactivities, and adsorption behaviors. Isolated forms were characterized by local and global reactivity descriptors such as the energies and distributions of the highest occupied molecular orbitals (HOMOs), Lowest unoccupied molecular orbitals (LUMOs), their gaps, hardness (h), global softness (s), global electronegativity (χ), chemical potential (μ), electrophilicity (ω), nucleophilicity (ε), electron-accepting power (ω-), electron-donating power (ω+), and net electrophilicity (Δω±). A further investigation has been made into the adsorption of three types of industrial metals, namely Fe(110), Al(111), and Cu(111). Based on the most stable adsorption configurations, the three phytochemicals adsorbed parallel to all surfaces. Adsorbate and surfaces interact primarily via chemisorption. In line with this result, the radial distribution function (RDF) has been analyzed. Computed parameters illustrated 1-Ecosanol's superiority over other phytochemicals and justified the reason behind its efficiency.