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Table 3 Quantum-chemical parameters for 2-methylbenzimidazole (2-CH 3 -BI) and eight models obtained using DFT at the B3LYP/6-31G++ (d,p) level

From: Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors

Molecules Total Energy a.u. EHOMO eV ELUMO eV Gap energy (ELUMO - EHOMO ) eV Ionization potential (I) Electron affinity (A)
2-CH3-BI -419.3013 -6.2611 -0.6963 5.5648 6.2611 0.6963
4-NO2-2-CH3-BI -623.8708 -7.0401 -2.9818 4.0583 7.0401 2.9818
4-NH2-2-CH3-BI -474.6748 -5.6826 -0.6966 4.9860 5.6826 0.6966
5-NO2-2-CH3-BI -623.8672 -7.1062 -2.7092 4.3970 7.1062 2.7092
5-NH2-2-CH3-BI -474.6754 -5.3555 -0.5034 4.8521 5.3555 0.5034
6-NO2-2-CH3-BI -623.8669 -7.0418 -2.5557 4.4861 7.0418 2.5557
6-NH2-2-CH3-BI -474.6746 -5.3721 -0.5992 4.7729 5.3721 0.5992
7-NO2-2-CH3-BI -623.8576 -6.9794 -2.4945 4.4849 6.9794 2.4945
7-NH2-2-CH3-BI -474.6807 -5.3220 -0.4743 4.8477 5.3220 0.4743