Research Article
Inhibition of API 5L X52 Pipeline Steel Corrosion in Acidic Medium by Gemini Surfactants: Electrochemical Evaluation and Computational Study
Table 6
Quantum chemical parameters of synthesized corrosion inhibitors A312, A314 and A316.
| | Surfactant | Quantum parameters | HF(3-21G) | MP2(3-21G) | AM1 | MNDO | PM3 |
| | A312 | (eV) | -4.988 | -5.276 | -5.278 | -5.205 | -5.276 | | (eV) | -1.657 | -1.933 | -1.832 | -1.862 | -1.932 | | -(eV) | 3.331 | 3.343 | 3.346 | 3.343 | 3.344 | | µ(Debye) | 15.29 | 15.41 | 19.76 | 20.20 | 19.59 |
| | A314 | (eV) | -5.278 | -5.278 | -5.280 | -5.279 | -5.279 | | (eV) | -1.919 | -1.920 | -1.920 | -1.921 | -1.920 | | -(eV) | 3.359 | 3.358 | 3.360 | 3.358 | 3.359 | | µ(Debye) | 23.24 | 23.19 | 23.73 | 24.17 | 23.81 |
| | A316 | (eV) | -5.279 | -5.283 | -5.280 | -5.278 | -5.283 | | (eV) | -1.918 | -1.917 | -1.918 | -1.912 | -1.920 | | -(eV) | 3.361 | 3.366 | 3.362 | 3.366 | 3.363 | | µ(Debye) | 27.55 | 27.65 | 27.72 | 28.62 | 27.98 |
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