Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors

@inproceedings{Obot2010TheoreticalSO,
  title={Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors},
  author={Ime Bassey Obot and N. O. Obi-Egbedi},
  year={2010}
}
Abstract A theoretical study of benzimidazole (BI) and two of its derivatives namely 2-methylbenzimidazole (2-CH 3 BI) and 2-mercaptobenzimidazole (2-SHBI) recently used as corrosion inhibitors for mild steel in 1 M HCl was undertaken by considering Density Functional Theory (DFT) at the B3LYP/6-311G++(d,p) level. The properties most relevant to their potential action as corrosion inhibitors has been calculated in the neutral and protonated form: E HOMO , E LUMO , energy gap (Δ E ), dipole… CONTINUE READING

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