A theoretical study of two novel Schiff bases as inhibitors of carbon steel corrosion in acidic medium

Biferrocenyl Schiff bases as efficient corrosion inhibitors for an aluminium alloy in HCl solution: a combined experimental and theoretical study

“…The chemical reactivity of these compounds depends upon the frontier molecular orbital (FMO), consisting of the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO. 48 A higher value of HOMO-LUMO energy gap indicates chemically stable molecules. Additionally, a larger HOMO-LUMO energy gap is shown by chemically hard molecules, indicating that the molecular systems resist changes in electronic conguration.…”

“…In the present case, a suitable acceptor with empty molecular orbitals (p orbital) is aluminum, to which the electrons are donated by biferrocenyl Schiff base inhibitors. 48,49 On the other hand, the value of E LUMO is related to the electron accepting ability of the molecule. The lower values of E LUMO indicate that these biferrocenyl Schiff base inhibitors can easily gain free electrons from the metal, 48 and thereby indicating a higher inhibition efficiency.…”

“…48,49 On the other hand, the value of E LUMO is related to the electron accepting ability of the molecule. The lower values of E LUMO indicate that these biferrocenyl Schiff base inhibitors can easily gain free electrons from the metal, 48 and thereby indicating a higher inhibition efficiency. From Table S2, † it can be seen that E HOMO obeys the following order: Fcuc > Fcub > Fcua, which matches well with the inhibition efficiency.…”

Experimental and theoretical insights into the corrosion inhibition activity of novel Schiff bases for aluminum alloy in acidic medium

“…The following eqn (5) is used to calculate double layer capacitance C dl : Table 3. The inhibition efficiency (IE%) and surface coverage (q) were also calculated according to eqn (6) and 753 and the obtained values are presented in Table 3:…”

“…4,5 Corrosion is a phenomenon that brings about the destruction of metal structures via chemical and/or electrochemical reactions. 6 Metal degradation through corrosion is a major problem in industrial applications, hence directly leading to economic losses. For pickling, chemical or electrochemical etching of aluminum, hydrochloric acid solutions are used, which corrode this metal.…”