Threshold Collision-Induced Dissociation Determination and Molecular Orbital Calculations of the Binding Energies of Sodium and Silver Ions to Small Nitrogen-Containing Ligands
Bibliographic record
Abstract
The binding energies at 0 K of sodium and silver ions to ammonia, methylamine, ethylamine, acetonitrile, and benzonitrile were determined using threshold collision-induced dissociation (CID) and molecular orbital calculations at the ab initio and density functional theory levels. There is good agreement between experimental and calculated binding energies. For the five ligands, threshold CID/CCSD(t)(fu)/6-311++G(2df,p)//MP2(fu)/6-311++G(d,p) Na + binding energies are the following: ammonia, 25.6 ± 2.8/24.8; methylamine, 27.0 ± 1.4/25.9; ethylamine, 27.7 ± 2.3/27.1; acetonitrile, 30.0 ± 2.3/30.3; and benzonitrile, 32.7 ± 1.4/35.0 (B3LYP/6-311++G(d,p)//B3LYP/6-311++G(d,p)) kcal/mol. Threshold CID and B3LYP/DZVP Ag + binding energies are the following: ammonia, 40.6 ± 3.0/38.9; methylamine, 41.5 ± 2.3/41.1; ethylamine, 42.9 ± 1.4/43.2; acetonitrile, 40.8 ± 2.0/39.3; and benzonitrile, 41.5 ± 2.8/43.1 kcal/mol. Wherever comparisons with literature data are possible, the Na + binding energies determined in this study are in good agreement with established data. For Ag + binding energies, agreement with the few published theoretical values is not as good. A comparison of Na + and Ag + binding energies for the five N-containing ligands in this study and those for water, methanol, and ethanol published earlier (El Aribi, H.; Shoeib, T.; Ling, Y.; Rodriquez, C. F.; Hopkinson, A. C.; Siu, K. W. M. J. Phys. Chem. A 2002, 106, 2908−2914) shows that for every ligand the Ag + binding energy is higher than the Na + binding energy. As a group, the amines exhibit the largest differences between Ag + and Na + binding energies, followed by the nitriles; the alcohols exhibit the smallest differences. These results are in line with previous observations that Ag + prefers binding with nitrogen to binding with oxygen.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".