Exploring intermolecular interactions in some halogen substituted formyl coumarins and their DFT studies
Bibliographic record
Abstract
The present manuscript describes an in-depth analysis of various interactions present in the crystal structure of formyl coumarins using Crystal explorer 17.0. Element based interactions were quantified by the decomposition of generated 3D surfaces into 2D fingerprint regions. DFT methods were used to explore electrostatic parameters, global and local reactivity descriptors. Electrophilicity based charge transfer (ECT) analysis was done to explore the probability of charge transfer between formyl coumarins and DNA base pairs. The reactivity and selectivity of different formyl coumarins have been accessed using Fukui functions in their reduced form. Non-bonding orbital (NBO) analysis revealed the presence of various hyperconjugative interactions and their stabilization energy in formyl coumarins. Non-linear optical properties are presented in terms of first order hyperpolarizibility (β0), where maximum β0 is observed for C4 (1.64 × 10-30esu.) which is found to be 2 times greater than that of p-nitroaniline. Molecular electrostatic potential (MEP) plots are mapped in terms of electron density.
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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 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.004 | 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".