On the origin of the trans‐influence in square planar d<sup>8</sup>‐complexes: A theoretical study
Bibliographic record
Abstract
Abstract The trans influence of ligands T in trans‐[Ni(Cl) 2 NH 3 T] n complexes with T − B(Me) , H − , CP − , CH 2 CH , CN − , HCC − , Cl − , F − for n = −1 and TPF 3 , PH 3 , P(CH 3 ) 3 , CO for n = 0 has been analyzed with the help of the extended transition state (ETS) energy decomposition scheme as well as the natural orbitals for chemical valence (NOCV) method. The TCl 2 NiNH 3 bond is made up of the bonding interaction between the empty σ Ni acceptor orbital on the [TCl 2 Ni] n fragment and the σ NH3 donor orbital. The σ Ni orbital is in turn an out‐of‐phase combination between d on the metal and an occupied σ T orbital: σ Ni = d − C 1 × σ T . It is shown that the trans influence is related to the contribution ( C 1 ) to σ Ni from σ T . Thus, the smaller the contribution C 1 to σ Ni the larger the <σ Ni |σ NH3 > overlap and the stronger the TCl 2 NiNH 3 bond. The contribution C 1 is in turn related to the orbital energy ε(σ T ) of T. Thus the lower ε(σ T ) is, the smaller is C 1 . There is thus an inverse relation between the trans influence of a ligand T and its electronegativity. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009
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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 | 0.000 | 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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".