In 2022,Adel, Khiouani; Hachani, Salah Eddine; Selatnia, Ilhem; Nebbache, Nadia; Makhloufi, Sofiane published an article in Journal of the Indian Chemical Society. The title of the article was 《Correlating the inhibitory action of novel benzimidazole derivatives on mild steel corrosion with DFT-based reactivity descriptors and MD simulations》.Application of 4857-06-1 The author mentioned the following in the article:
The inhibitive action of three novel benzimidazole derivatives namely 2-(2-pyridyl)benzimidazole (B3), 2-bromo-1H-benzimidazole (B2), and 2-chlorobenzimidazole (B1) on mild steel corrosion was investigated using d. functional theory (DFT) approach and mol. dynamics simulations (MD). Global reactivity parameters such as the EHOMO, ELUMO, energy gap (ΔE), global softness (σ), electronegativity (χ), electrophilicity index (ω), global hardness (η) and the fraction of electron transferred from the inhibitor to mild steel surface (ΔN) were calculated and discussed with the help of 3-21 G, 6-31 G, 6-31G++ and 6-G++(d,p) methods. Fukui local reactivity indexes as well as the dual descriptors were calculated, and the obtained results indicates that all inhibitors mols. have several active sites for both electrophilic and nucleophilic attacks. The adsorption of the mols. under investigation on the Fe (110) surface was quantified using mol. dynamics simulation (MD). The obtained binding energy in both non-protonated and protonated from of the concerned benzimidazole derivatives increases as follows: B3 > B2 > B1, which emphasizes the order of the exptl. inhibition effectiveness of the mols. under probe. The formation of bonding and nonbonding interactions in systems of Fe-inhibitors was analyzed by pair correlation function. Our theor. outcomes were found to be well correlated to the exptl. findings earlier reported. In the part of experimental materials, we found many familiar compounds, such as 2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1Application of 4857-06-1)
2-Chloro-1H-benzo[d]imidazole(cas: 4857-06-1) binds to monoclonal antibodies, inhibiting their binding to their corresponding antigens. This activity may be due to its ability to bind covalently with amino groups on proteins and other molecules.Application of 4857-06-1
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem