A relativistic DFT study of one-bond fluorine-X indirect spin–spin coupling tensors
Bibliographic record
Abstract
The relativistic zeroth-order regular approximation (ZORA) DFT method was employed to investigate indirect spin-spin coupling tensors involving fluorine, (1)J(X, F). The relative contributions of the mechanisms contributing to (1)J(X, F) are discussed, with special attention paid to the magnitude and origin of the anisotropy in this tensor, DeltaJ. This quantum chemical study demonstrates that, for the systems investigated, the ZORA-DFT method reproduces the magnitude of (1)J(X, F)(iso) and indicates that DeltaJ(X, F) is of the same order of magnitude as (1)J(X, F)(iso). Several examples are provided that demonstrate the importance of considering contributions of DeltaJ to the experimental measurement of effective dipolar coupling constants, R(eff). Given the difficulties with determining DeltaJ experimentally and the promising computational results, we suggest that the quantum chemical calculation of (1)J(X, F) be used as a complementary tool to aid in the analysis of data from NMR experiments designed to measure dipolar coupling constants.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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".