Table 5 Quantum-chemical parameters for 2-mercaptobenzimidazole (2-SH-BI) and eight models determined 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 eV | Ionization potential (I) | Electron affinity (A) |
|---|---|---|---|---|---|---|
2-SH-BI | -778.1839 | -6.1585 | -0.8242 | 5.3343 | 6.1585 | 0.8242 |
4-NO2-2-SH-BI | -982.7523 | -6.7906 | -3.0743 | 3.7163 | 6.7906 | 3.0743 |
4-NH2-2-SH-BI | -833.5576 | -5.8358 | -0.7747 | 5.0611 | 5.8358 | 0.7747 |
5-NO2-2-SH-BI | -982.7492 | -6.9024 | -2.7856 | 4.1168 | 6.9024 | 2.7856 |
5-NH2-2-SH-BI | -833.5580 | -5.3873 | -0.6332 | 4.7541 | 5.3873 | 0.6332 |
6-NO2-2-SH-BI | -982.7486 | -6.8461 | -2.6580 | 4.1881 | 6.8461 | 2.6580 |
6-NH2-2-SH-BI | -833.5575 | -5.4698 | -0.7189 | 4.7509 | 5.4698 | 0.7189 |
7-NO2-2-SH-BI | -982.7398 | -6.7707 | -2.6172 | 4.1535 | 6.7707 | 2.6172 |
7-NH2-2-SH-BI | -833.5630 | -5.4480 | -0.6713 | 4.7767 | 5.4480 | 0.6713 |