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Table 1 Quantum-chemical parameters for benzimidazole (BI) and eight models as determined by 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)
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