Conformational study of internally retrograde and quasi-retrograde molecules An ab initio and DFT study
Bibliographic record
Abstract
A conformational study of the symmetrical and nonsymmetrical homologue series was carried out. In this study, ab initio (RHF/3-21G and RHF/6-31G(d)) and density functional theory (B3LYP/6-31G(d)) calculations were performed. The presence of two symmetrical aromatic systems (identical or not) reduces notably the conformational possibilities of these compounds. Our results indicate that RHF/3-21G calculations are sufficient to use in a preliminary form. However, from our results it is prudent to use this technique only for a preliminary or exploratory conformational analysis. Thus, at least, the HF level of theory in conjunction with more extended basis sets and the inclusion of electron correlation appear to be necessary to confirm critical points at the potential energy hyper surfaces (PEHSs) and to assign the conformational preferences of these compounds. In the present paper, we report a complete and comprehensive picture of the conformational intricacies of the compounds with a small flexible connecting chain (n = 15). In addition, an "educated guess" for the conformational behaviour of large-size homologues (n = 610) is also reported.Key words: ab initio and DFT calculations, conformational study, homologue series.
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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".