Interaction of newly synthesized dipeptide Schiff bases with mild steel surface in aqueous HCl: Experimental and theoretical study on thermodynamics, adsorption and anti-corrosion characteristics

Experimental and theoretical investigation on the anti-corrosion characteristics of pyridine-substituted benzothiazole derivatives for mild steel in aqueous HCl

“…A dielectric constant of 78.54 is used to model the water environment during the calculation of the electronic parameters. 39,40…”

“…Numerous intrinsic molecular parameters, like electron affinity ( A ), ionization potential ( I ), electronegativity ( χ , measures the ability of a group of atoms to attract electrons towards itself), global hardness ( η , measures the resistance of an atom towards charge transfer) and global softness ( σ , which shows the reactivity of the inhibitor molecules towards charge transfer), were calculated using the following equations. 39–45 χ = ( I + A )/2 η = ( I − A )/2 σ = 1/ η = 2/( I − A ) I = − E HOMO A = − E LUMO …”

“…A dielectric constant of 78.54 is used to model the water environment during the calculation of the electronic parameters. 39,40 Numerous intrinsic molecular parameters, like electron affinity (A), ionization potential (I), electronegativity (w, measures the ability of a group of atoms to attract electrons towards itself), global hardness (Z, measures the resistance of an atom towards charge transfer) and global softness (s, which shows the reactivity of the inhibitor molecules towards charge transfer), were calculated using the following equations. [39][40][41][42][43][44][45] w = (I + A)/2 (4)…”

“…From these values, the fraction of total electron transfer from the inhibitor molecule to the mild steel surface (DN) is evaluated using the following relation: [39][40][41][42][43][44][45]…”

“…In order to calculate DN, the electronegativity of Fe (w Fe ) was replaced by the work function of the Fe (1 1 0) surface (f Fe ) and was taken as 4.82 eV. 39,40,45 The global hardness of iron, Z Fe , was taken as zero considering I = A for the metallic bulk. 39,40,45…”