Skip to main content

Table 3 Quantum-chemical parameters for 2-methylbenzimidazole (2-CH 3 -BI) and eight models obtained 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 (ELUMO - EHOMO ) eV

Ionization potential (I)

Electron affinity (A)

2-CH3-BI

-419.3013

-6.2611

-0.6963

5.5648

6.2611

0.6963

4-NO2-2-CH3-BI

-623.8708

-7.0401

-2.9818

4.0583

7.0401

2.9818

4-NH2-2-CH3-BI

-474.6748

-5.6826

-0.6966

4.9860

5.6826

0.6966

5-NO2-2-CH3-BI

-623.8672

-7.1062

-2.7092

4.3970

7.1062

2.7092

5-NH2-2-CH3-BI

-474.6754

-5.3555

-0.5034

4.8521

5.3555

0.5034

6-NO2-2-CH3-BI

-623.8669

-7.0418

-2.5557

4.4861

7.0418

2.5557

6-NH2-2-CH3-BI

-474.6746

-5.3721

-0.5992

4.7729

5.3721

0.5992

7-NO2-2-CH3-BI

-623.8576

-6.9794

-2.4945

4.4849

6.9794

2.4945

7-NH2-2-CH3-BI

-474.6807

-5.3220

-0.4743

4.8477

5.3220

0.4743