Theoretical study of 11-thiocyanatoundecanoic acid phenylamide derivatives on corrosion inhibition efficiencies
Bibliographic record
Abstract
Ab initio Hartree–Fock (HF) and Density Functional Theory (DFT) B3LYP methods with the 6-311G(d,p) basis set were applied to the three 11-thiocyanatoundecanoic acid phenylamide derivatives as corrosion inhibitors. Inhibition efficiency obtained experimentally followed the following order: N-(4-methoxyphenyl)-11-thiocyanatoundecanamide (N3MPTUA) > N-phenyl-11-thiocyanatoundecanamide (NPTUA) > N-(3-nitrophenyl)-11-thiocyanatoundecanamide (N3NPTUA). The molecular parameters most relevant to their potential action as corrosion inhibitors have been calculated in the neutral and protonated forms: E HOMO , E LUMO , energy gap (ΔE), dipole moment (μ D ), electronegativity (χ), global hardness (η), and the fraction of electrons transferred from the inhibitor molecule to the metallic atom (ΔN). The results of most of the global reactivity descriptors show that the experimental and theoretical studies agree well, and confirm that N3MPTUA is a better inhibitor than NPTUA or N3NPTUA. In addition, the local reactivity, analyzed through Fukui functions, show that the oxygen and nitrogen atoms will be the main adsorption sites.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".