Investigation of Benzimidazole Derivates as Corrosion Inhibitor by DFT

Abstract

Benzimidazole derivates are investigated the activity of corrosion inhibitor molecules.In quantum chemical calculation, different parameters such as EHOMO, ELUMO, ∆E (HOMO-LUMO energy gap), electronegativity, chemical hardness, global softness, nucleophilicity are calculated by Gaussian 09 software. Studied molecules were performed using the Hartree-Fock (HF) and Becke, 3-parameter, Lee-Yang-Parr (B3LYP) method with sdd, cep-4g, 3-21G, 6-31G, 6-31++G, lanl2dz basis set in gas and aqueous phase. We can see the corrosion inhibitor ranking as: 4NPBI > 4APBI > 2NPBI > 2APBI > 4BPBI > 4MPBI > 4CPBI > PBI in B3lyp method with sdd and lanl2dz.

Identifiers

DOI

10.17776/csj.412611

Citations and references