Quantum Chemical Computations, Photophysical Properties and Molecular Docking of Coumarin Derivative
Bibliographic record
Abstract
This research utilises a combination of computational and experimental methods to examine the spectral and photophysical characteristics of the coumarin derivative [1-Methyl-benzo[f]chromen-3-one (1MBC)]. The ground and excited state dipole moments are calculated using various polarity and polarizability solvents. With increasing solvent polarity, an increase in wavelength was seen, indicating a π →π* transition caused by intermolecular charge transfer interactions. Additionally, experimentally measured dipole moment (Δμ) values are compared to microscopic empirical solvent polarity values. Density Functional Theory (DFT) calculations employing B3LYP/6-31+G (d, p) basis sets were utilised to explore molecular properties via quantum chemical simulations, along with conducting Frontier Molecular Orbitals (FMO) analysis to study chemical reactivity and kinetic stability. The properties of Mulliken charges and Non-Liner Opticals (NLOs) are investigated further. Natural Bond Orbital (NBO) analysis reveals a substantial stabilisation energy, indicating a specific donor-acceptor interaction via proton transfer. The software Schrodinger Maestro 11.2 was utilised to carry out docking studies. The binding affinities of 1MBC with periplasmic protein were determined using the GLIDE scores (PDB ID-2IPM). The spectroscopic and quantum computational work presented here is critical for using boronic acid derivatives as chemo sensors and the rational design of novel molecular probes. Heterocyclic organic compounds such as which contain at least one ring with atoms of at least two different elements such as Coumarin derivatives, have various applicability in the mining field such as corrosion inhibitors in equipment, flotation agents etc.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".