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| Theoretical Study on Inhibition Mechanism of Benzimidazole Inhibitors |
| Received:May 02, 2018 Revised:August 25, 2018 |
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| DOI：10.7643/ issn.1672-9242.2018.08.008 |
| KeyWord:benzimidazole frontier molecular orbital energy gap adsorption energy coordinate bond back bond parallel adsorption |
| Author | Institution |
| YUAN Jin-xing |
1.No.1 Middle School of Chahar Right Middle Banner, Ulanqab , China |
| ZHENG Hai-ying |
1.No.1 Middle School of Chahar Right Middle Banner, Ulanqab , China |
| LIU Yan-xia |
2.College of Chemistry and Chemical Engineering, Jining Normal University, Ulanqab , China |
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| Abstract: |
| Objective To evaluate inhibition performance of five benzimidazole inhibitors and study their inhibition mechanism in theory. Methods Quantum chemistry calculation and molecular dynamics simulation were combined. Results The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of four benzimidazole inhibitors, including benzimidazole, 2-propyl benzimidazole, 2-amyl benzimidazole and 2-hexyl benzimidazole, were mainly distributed on the benzimidazole ring. The HOMO of 2-benzyl chloride benzimidazole was distributed on the benzimidazole ring and the LUMO was distributed on its substituent group. When benzimidazole derivatives were adsorbed on metal surface, their rings were parallel to the metal surface, their alkyl chains were perpendicular to the surface and pointed to the solution, which had little influence on adsorption of molecules, and their benzene rings contained in the substituent adsorbed parallel to metal surface. Among the five inhibitors, the energy gap (ΔE) of benzimidazole was 5.572 eV and the adsorption energy on metal surface was 364.19 kJ/mol, so its inhibition performance was the weakest. The energy gap of 2-benzyl chloride benzimidazole was 5.157 eV and its adsorption energy was 700.19 kJ/mol, so its inhibition performance was the best. Conclusion The functional groups of substituents of benzimidazole inhibitors can affect inhibition properties to a certain extent and their molecules can be adsorbed on metal surface stably by coordinate bonds and back bonds formed between frontier molecular orbitals and Fe atoms, and their adsorption morphologies are related to the distribution of frontier orbitals. |
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