Quantum Chemical Calculations of the Hydration and Hydrolysis of Cadmium( <scp>II</scp> ) Ion in Aqueous Solution
Bibliographic record
Abstract
ABSTRACT Aiming at the aqueous chemistry of the cadmium ion (Cd 2+ ), this study systematically investigated the aqueous configurations and thermodynamic stabilities of Cd 2+ and its hydrolyzed species with different coordination numbers, by using various combinations of quantum chemical calculation methods and implicit solvation models. The results reveal that the implicit solvent model exerts a notable influence on the structures and energies of Cd 2+ ion and its hydrolyzed species, as well as the predicted p K a values. The combination of PBE0‐D3(BJ), M06‐2X, and w B97XD functionals with the IEF‐PCM model (employing UA0 radii) effectively simulates the aqueous configurations of Cd 2+ hydrates and hydrolyzed species. Meanwhile, the MP2 method, the double‐hybrid functionals B2PLYPD3 and mPW2PLYPD, coupled with either the IEF‐PCM model (utilizing Pauling or Bondi radii) or the SMD model, yields Cd 2+ hydrolysis p K a values that closely matching experimental data. The results indicate that the aqueous Cd 2+ ion primarily exists in the form of hexahydrate Cd(H 2 O) 6 2+ , and its hydrolyzed species, Cd(OH) m (2‐ m )+ ( m = 1–4), mainly exist as tetracoordinate Cd(OH)(H 2 O) 3 + and Cd(OH) 2 (H 2 O) 2 0 , tricoordinate Cd(OH) 3 − , and tetracoordinate Cd(OH) 4 2 − , respectively. The study is expected to provide valuable references for systematically studying the interactions between Cd 2+ and other inorganic ligands in aqueous systems.
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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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| 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".