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Table 1 The calculated quantum chemical parameters with DFT/B3LYP/6-31G(d) method

From: Investigation of the corrosion inhibition potentials of some 2-(4-(substituted)arylidene)-1H-indene-1,3-dione derivatives: density functional theory and molecular dynamics simulation

Compounds

EHOMO

(eV)

ELUMO (eV)

ΔEgap (eV)

I (eV)

A (eV)

χ (eV)

η

(eV)

σ

(eV-1)

ω

(eV)

ΔN

ΔEback-donation

1

−6.52

−2.55

3.97

6.52

2.55

4.54

1.99

0.503

5.180

0.620

−0.4962

2

−5.37

−2.09

3.28

5.37

2.09

3.73

1.64

0.609

4.241

0.996

−0.4100

3

−5.99

−2.35

3.64

5.99

2.35

4.17

1.82

0.549

4.777

0.777

−0.4550

4

−6.00

−2.36

3.64

6.00

2.36

4.18

1.82

0.549

4.800

0.774

−0.4550

5

−5.81

−2.35

3.46

5.81

2.35

4.08

1.73

0.578

4.811

0.843

−0.4325

6

−5.94

−2.61

3.33

5.94

2.61

4.28

1.67

0.600

5.488

0.818

−0.4162

7

−5.42

−2.27

3.15

5.42

2.27

3.85

1.58

0.634

4.693

1.001

−0.3937

8

−5.86

−2.28

3.58

5.86

2.28

4.07

1.79

0.559

4.620

0.826

−0.4475

9

−5.27

−2.29

2.98

5.27

2.29

3.78

1.49

0.671

4.791

1.080

−0.3725