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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