Computational insights into the corrosion inhibition potential of some pyridine derivatives: A DFT approach

In the present investigation, corrosion inhibition potency of five pyridine derivatives was computationally simulated and investigated by utilizing Density Functional Theory (DFT) technique using a basis set B3LYP/6-31++G (d,p). The predicted capacity shown to improve in order 6-(trifluoromethyl) nicotinic acid > 4-(trifluoromethyl) N-methyl-4-chloropyridine-2-carboxamide 2-chloro-6-trifluoromethylnicotinic methyl 2-aminopyridine-4-carboxylate. Anticorrosion potentials were quantum chemical variables such as energy gap (∆E) i.e. HOMO-LUMO, ionization potential (I), electron affinity (A), proportion electrons transmitted (∆N), hardness (η), softness (σ) electronegativity (χ) species. It often observed that inhibiting rate improved with enhancement EHOMO, σ, reduced ELUMO, ∆E η. Additionally, electrostatic (ESP) mapping revealed heteroatoms, including oxygen nitrogen atoms, regions anticipated electrophilic attack. This meant atoms could form bonds between metallic substrate inhibitors. With findings obtained, 4-methyl-2-aminopyridine-4-carboxylate showed highest EHOMO (-0.23167 eV), (12.40694 eV-1) lowest ELUMO (-0.7047 (0.1612 eV) (0.15107 therefore excellent attribution for several crucial metals alloys, aluminum, mild steel, stainless zinc, brass, copper, etc.