Research Article
Corrosion Behavior and Adsorption Thermodynamics of Some Schiff Bases on Mild Steel Corrosion in Industrial Water Medium
Table 5
Quantum chemical parameters for SB1 and SB2.
| | Quantum parameters | SB1 | SB2 | | PM3 | AM1 | RM1 | MNDO | PM3 | AM1 | RM1 | MNDO |
| | E
HOMO (eV) | −8.99 | −9.04 | −9.03 | −8.75 | −8.15 | −8.09 | −8.04 | −8.25 | | E
LUMO (eV) | −1.55 | −1.39 | −1.26 | −1.21 | −0.80 | −0.38 | −0.26 | −0.49 | | ΔE (eV) | 7.44 | 7.65 | 7.77 | 7.54 | 7.35 | 7.71 | 7.78 | 7.76 | | μ (Debye) | 5.90 | 4.65 | 5.45 | 5.93 | 8.81 | 7.49 | 9.14 | 7.43 |
|
|
