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 |