Inhibition Effect of Atenolol on Copper Corrosion in 1M HNO3: Experimental Study and DFT

Atenolol was examined as a copper corrosion inhibitor in 1M nitric acid solution using the mass loss technique and quantum chemical studies, based on density functional theory (DFT) at B3LYP level with base 6-311G (d,p). The inhibitory efficiency of molecule increases increasing concentration temperature. adsorption surface follows modified Langmuir model. thermodynamic quantities activation were determined discussed. calculated parameters related to inhibition are energy highest occupied molecular orbital E(HOMO), lowest unoccupied E(LUMO), HOMO-LUMO gap, hardness (η), softness (S), dipole moment (μ), electron affinity (A), ionization (I), absolute electronegativity (χ),absolute (χ), fraction (ΔN) electrons transferred from electrophilicity index(ω). local reactivity analyzed through condensed Fukui function indices determine nucleophilic electrophilic attack sites. There is good agreement between experimental theoretical results.