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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