Influence of apricot constituents as eco-friendly corrosion inhibitor for mild steel in acidic medium: A theoretical approach was written by Khadom, Anees A.;Jassim, Salah A.;Kadhim, Mustafa M.;Ali, Nabaa B.. And the article was included in Journal of Molecular Liquids in 2022.COA of Formula: C12H20O2 This article mentions the following:
The corrosion prevention mechanism of steel by apricot juice as green chems. was better understood using mol. dynamics and quantum chem. simulations. Furthermore, math. and statistical anal. were a powerful tool for building a relationship between inhibitor performance and independent variables. Eighteen main compounds of apricot juice were investigated using quantum chem. calculations HOMO energy, LUMO energy, energy gap, chem. hardness, electrophilicity index, softness, and back donation were calculated as identifications parameters. Caffeic acid, beta-cyclocitral and gallic acid were observed as the most potent inhibitors between all the studied components. In addition, docking studies were applied to present the interactions with A.ferrooxidans bacteria that caused the corrosion. Math. model, with good correlation coefficient, was designed to link quantum chem. characteristics to theor. inhibitory efficiency (%IEcal). Theor. data were compared with exptl. one (%IEexp). %IEexp was ranged from 53 to 75%, while the %IEcal was ranged from 61 to 73%. In the experiment, the researchers used many compounds, for example, (E)-3,7-Dimethylocta-2,6-dien-1-yl acetate (cas: 105-87-3COA of Formula: C12H20O2).
(E)-3,7-Dimethylocta-2,6-dien-1-yl acetate (cas: 105-87-3) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. COA of Formula: C12H20O2
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics