Research Article

Copper Corrosion Inhibition in 1 M HNO3 by Two Benzimidazole Derivatives

Table 4

The calculated quantum chemical parameters and descriptors for MBI and TMBI obtained using DFT at B3LYP/6–31(d, p) basis set.

ParameterMBITMBI

𝐸 H U M O (eV)−6.033−5.856
𝐸 L U M O (eV)−0.639−0.556
Δ 𝐸 = 𝐸 L U M O 𝐸 H U M O (eV)5.3945.300
𝜇 ( 𝐷 )3.84281.7862
𝐼 (eV)6.0335.856
𝐴 (eV)0.6390.556
𝑋 (eV)3.2573.084
𝜂 (eV)2.7832.729
Δ 𝑁 ( 𝑒 )0.3050.334
𝜎 (eV−1)0.3590.366
𝜔 (eV)2.0631.939
Δ 𝐸 𝑇 (eV)−0.696−0.682