Table 8 Quantum chemical data for the inhibitors under consideration.

From: Electrochemical behavior and theoretical studies of arylazo (1-naphthyl-2-cyanoacetamide) derivatives as new corrosion inhibitors for Inconel 800 in chloride solution

Compound

NCD1

NCD2

EHOMO, eV

−5.082

−4.896

ELUMO, eV

−4.079

−4.138

ΔE, eV

1.003

0.758

IP, eV

5.082

4.896

EA, eV

4.079

4.138

η, eV

0.502

0.379

σ, eV

1.994

2.64

ω, eV

20.92

26.92

∆N

2.41

3.28

ΔEback-donation

−0.13

−0.09

Dipole moment (μ) Debye

7.24

8.21

Molecular surface area, Å2

445.418

457.874

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