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)2NH3T]n complexes with T−B(Me) , H−, CP−, CH2CH , CN−, HCC−, Cl−, F− for n = −1 and TPF3, PH3, P(CH3)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 TCl2NiNH3 bond is made up of the bonding interaction between the empty σNi acceptor orbital on the [TCl2Ni]n fragment and the σNH3 donor orbital. The σNi orbital is in turn an out‐of‐phase combination between d on the metal and an occupied σT orbital: σNi = d − C1 × σT. It is shown that the trans influence is related to the contribution (C1) to σNi from σT. Thus, the smaller the contribution C1 to σNi the larger the <σNi|σNH3> overlap and the stronger the TCl2NiNH3 bond. The contribution C1 is in turn related to the orbital energy ε(σT) of T. Thus the lower ε(σT) is, the smaller is C1. 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 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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.006 | 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".