An Atoms in Molecules Study of the Halogen Resonance Effect
Bibliographic record
Abstract
We report a detailed study by means of the theory of atoms in molecules (AIM) of the resonance effect exhibited in systems where a halogen is adjacent to a carbon-carbon double bond. Moreover, we have carried out a comparable study of the respective saturated halohydrocarbons and hydrocarbons, as well as the related unsaturated hydrocarbons. The valence shell charge concentration (VSCC) of the atoms in systems that exhibit the halogen resonance effect is considerably different from that of the systems where only the electron withdrawing inductive effect is present. Our analysis of the bonded maximum charge concentration and the electronic properties at the bond critical points clearly indicate that the carbon-carbon double bond is strongly distorted as a result of the halogen resonance effect. Population analyses show that the halogen resonance effect is a donor effect, but the opposing electron-withdrawing inductive effect is stronger. Moreover, the analysis in terms of link points of the VSCCs of the carbons accounts for the observed position-dependence of electrophilic aromatic substitution in α- and β-halonaphthalenes.
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) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 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".