title: Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors.
abstract: BACKGROUND
  The majority of well-known inhibitors are organic compounds containing multiple bonds and heteroatoms, such as O, N or S, which allow adsorption onto the metal surface. These compounds can adsorb onto the metal surface and block active surface sites, reducing the rate of corrosion.
  
  
  RESULTS
  A comparative theoretical study of three benzimidazole isomers, benzimidazole (BI), 2-methylbenzimidazole (2-CH3-BI), and 2-mercaptobenzimidazole (2-SH-BI), as corrosion inhibitors was performed using density functional theory (DFT) with the B3LYP functional basis set.
  
  
  CONCLUSIONS
  Nitro and amino groups were selected for investigation as substituents of the three corrosion inhibitors. Nitration of the corrosion inhibitor molecules led to a decrease in inhibition efficiency, while reduction of the nitro group led to an increase in inhibition efficiency. These aminobenzimidazole isomers represent a significant improvement in the inhibition efficiency of corrosion inhibitor molecules.
authors.forename: Hasan R
authors.initials: HR
authors.lastname: Obayes
authors.forename: Ghadah H
authors.initials: GH
authors.lastname: Alwan
authors.forename: Abdul Hameed Mj
authors.initials: AH
authors.lastname: Alobaidy
authors.affiliation: Environmental Research Center, University of Technology (UOT), Baghdad 10001, Iraq. dr.ahmed1975@gmail.com.
authors.forename: Ahmed A
authors.initials: AA
authors.lastname: Al-Amiery
authors.forename: Abdul Amir H
authors.initials: AA
authors.lastname: Kadhum
authors.forename: Abu Bakar
authors.initials: AB
authors.lastname: Mohamad