Table 3 Quantum chemical parameters of the AEET compound in liquid and gas phases.

From: Gallic acid based green corrosion inhibitor for mild steel in 1 M HCl electrochemical and microbial assessment with theoretical validation

Parameter

Phase

Gas

Liquid

E-HOMO

− 4.821

− 5.073

E-LUMO

− 1.568

− 1.847

∆E

3.253

3.223

η

1.626

1.611

Χ

3.194

3.458

µ (Debye)

5.765

9.345

Ω

3.545

5.800

Ε

0.282

0.172

σ, (eV-1)

0.615

0.620

ΔN

0.510

0.422

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