Cluster-Continuum Calculations of Coordination Structures and Formation Constants for Aqueous Cadmium Halide Complexes
Bibliographic record
Abstract
This study investigates the coordination structures and formation constants of cadmium halide complexes (CdX n (H 2 O) (CN– n ) (2– n )+, X = F, Cl, Br, and I; n = 1, 2, 3, and 4; and CN = 3, 4, 5, and 6) using a quantum-chemical cluster-continuum model. By comparing the relative energies of 24 different coordination structures for each category of CdX n (H 2 O) (CN– n ) (2– n )+ (X = F, Cl, Br, and I), it is found that all four types of complexes prefer low-coordination structures, primarily existing in tri- or tetra-coordination. In calculating the solvation energy of halide ions using different thermodynamic cycle methods, it is found that the cluster cycle yields results closer to experimental values than the monomer cycle. Halide ions with high electronegativity and small radii require more water molecules to form stable solvation structures. In complex formation constant (log K ) calculations, the log K values from monomer cycles are generally larger than those from the cluster cycles. The accuracy of log K estimation is jointly affected by the thermodynamic cycle type, the solvation characteristics of the halide ion, and the entropy change of the reaction. Accurate log K determination for cadmium halide complexes is enabled by the “cluster-size-matching” approach. This work aids in predicting the coordination structures of heavy metal–halide complexes, especially offering a feasibility reference for thermodynamic cycle methods in calculating their thermodynamic parameters.
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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 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.000 |
| 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".