Coming to Grips with N−H···N Bonds. 2. Homocorrelations between Parameters Deriving from the Electron Density at the Bond Critical Point
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
The equilibrium geometries of 54 small molecules containing linear or near-linear N−H···N bonds (sample M ) have been optimized at the MP2/6-31G(d,p) level and the values of p ‘ and p ‘ ‘ of the parameters p c at the bond-critical points ( p ‘ in the N−H, p ‘ ‘ in the H···N bond) have been computed from the results of these optimizations. Because the N−H and the H···N part of an N−H···N bond system have different character, the trends of p ‘ and of p ‘ ‘ in M are described by different functions. With the p c as descriptors (the electron density ρ c, the curvatures λ c, i, the Laplacian ∇ 2 c, the kinetic energy densities G c and K c, and the potential energy density V c ), we have searched for correlations of p ‘ and p ‘ ‘ ( homocorrelations ) in M . A high degree of correlation has been found for all the parameters. With the exception of the linear ρ‘,ρ‘ ‘ correlation the homocorrelations of the other p c are nonlinear and some of them nonmonotonic. The homocorrelations permit estimates of the p c values, p s, in symmetric N−H−N bonds, where estimates from experiment are not without problems. They also answer some of the questions concerning limiting values of the p c . With the exception of G c, correlations between unlike p c 's (heterocorrelations, p ‘, q ‘ and p ‘ ‘, q ‘ ‘) will be reported in a subsequent paper, now in preparation. The heterocorrelations involving G c are included here because of the prominence of G c in recent discussion of hydrogen bonds in the literature.
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.
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 | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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 it