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) |
---|---|---|---|---|---|---|
BI | -379.9673 | -6.4567 | -0.8778 | 5.5789 | 6.4567 | 0.8778 |
4-NO2-BI | -584.5358 | -7.3076 | -3.1016 | 4.2060 | 7.3076 | 3.1016 |
4-NH2-BI | -435.3409 | -5.7838 | -0.7295 | 5.0543 | 5.7838 | 0.7295 |
5-NO2-BI | -584.5321 | -7.2878 | -2.8316 | 4.4562 | 7.2878 | 2.8316 |
5-NH2-BI | -435.3418 | -5.5060 | -0.6514 | 4.8546 | 5.5060 | 0.6514 |
6-NO2-BI | -584.5319 | -7.2546 | -2.6667 | 4.5879 | 7.2546 | 2.6667 |
6-NH2-BI | -435.3409 | -5.4986 | -0.7600 | 4.7386 | 5.4986 | 0.7600 |
7-NO2-BI | -584.5220 | -7.2404 | -2.7045 | 4.5359 | 7.2404 | 2.7045 |
7-NH2-BI | -435.3472 | -5.4235 | -0.4863 | 4.9372 | 5.4235 | 0.4863 |