Ab Initio Study of the Interaction of CHX<sub>3</sub> (X = H, F, Cl, or Br) with Benzene and Hexafluorobenzene
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Bibliographic record
Abstract
In this paper, the results of a study of the interaction of methane, fluoroform, chloroform, and bromoform with benzene and hexafluorobenzene are presented. The benzene complexes were studied at the MP2/6-31G(d) and MP2/6-311++G(2d,p) levels, and the hexafluorobenzene complexes were only studied at the MP2/6-31G(d) level. The optimized geometries, stabilization energies, potential energy surfaces, harmonic frequencies, and vibrational intensities are reported. A net attraction is predicted for all four benzene complexes, whereas for the CHX3.C6F6 complexes, it was found that MP2/6-31G(d) predicts a net attraction for the CH4, CHCl3, and CHBr3 complexes and does not predict a stable complex for CHF3.C6F6. The three complexes with net attractions all have blue-shifts of the CHX3 CH stretching wavenumber and a slight contraction (0.001-0.003 A) of the CH bond in CHX3. The MP2/6-31G(d) level predicts that the intensity of the CHX3 CH stretch will vary widely. For CH4.C6H6 and CHF3.C6H6, it is predicted that the intensity will be smaller for the complexes than the free molecules, whereas for the other complexes, anywhere from a 30% increase to an increase of 87 times is predicted. The atoms in molecules analysis showed that only three of the eight criteria for normal hydrogen bonding are satisfied for all eight complexes studied. Criterion 3 (value of the Laplacian at the bond critical point) is not satisfied for any of the eight complexes.
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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 | 0.001 |
| 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