Thermodynamic functions of conformational changes, part IV: Functional analysis of conformational entropy of substituted ethane and methanol
Bibliographic record
Abstract
Abstract The thermodynamic functions Δ H and Δ S , were computed along the dihedral angle ( x ) of conformational change for a few selected single rotors: YCH 2 CH 2 Y and YCH 2 OH. The computations were carried out at the B3LYP/6–31G(d,p) level of theory, with 5° increments in x , under very tight optimization condition. The entropy function, S ( x ), was generated for the full range (0° to 360°) of internal rotation and was subjected to functional analysis. We found the general rule that S ( x ) had critical points at or near the critical points of Δ H ( x ); therefore, (d S /d x ) vanished for all critical points (minima and transition states) of Δ H ( x ). However, the entropy derivative also vanished at certain characteristic conformations that were not manifested on the potential energy or enthalpy function. These geometries were classified as “latent minima” or “latent critical points.” The conformational entropy change was related to the relative information ( I / I 180 ) of the same state, where the reference state was chosen to be the anti conformation ( x = 180°). According to the relationship ln( I / I 180 ) = −Δ S / R , information accumulation was observed in the case of 1,2‐disubtituted ethane and information depletion occurred in the case of fluoromethanol and ethyl alcohol. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
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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) | 0.001 | 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".