Theoretical Design of the Molecular Structure of Bent-Core Mesogens with Large Second-Order Nonlinear Optical Properties.
Bibliographic record
Abstract
The first hyperpolarizability of two series of molecules with bent-shaped structures has been calculated at the ab initio level. The two series consist of carboxyl derivatives for which some molecules are known to exhibit banana phases and of their sulfinate homologues that have not been synthesized yet. The final purpose is to reveal the relevance or not in synthesizing these latter molecules. The strategy is based on reporting the effect of the positions of donor and acceptor groups on the central benzene ring on the structural parameters and on the first hyperpolarizabilities. It is shown that in the sulfinate series the larger first hyperpolarizabilities are incompatible with efficient geometrical character while for the carboxyl series, the opening angle between the molecular arms is typical of banana-shaped molecules but the first hyperpolarizability is only slightly enhanced. Calculations thus reveal that the sulfinate series does not need to be synthesized, whereas they show that our approach can be naturally applied to the development of new bent-shaped molecules for nonlinear optical applications.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.004 | 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 source (direct Gemma or distilled Codex), 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".