Theoretical investigation on the geometric, spectroscopic, nonlinear optical parameter, and frontier molecular orbital of 1,3-bis(4-methoxyphenyl)prop-2-en-1-one by DFT/ab initio calculations
Bibliographic record
Abstract
Quantum chemical calculations of energies, geometries, and vibrational wavenumbers of 1,3-bis(4-methoxyphenyl)prop-2-en-1-one (C17H16O3) in the ground state were carried out by the using ab initio Hartree−Fock and density functional theory (DFT/B3LYP) methods with the 6-311++G** basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. Theoretical vibrational spectra of the title compound were interpreted by means of potential energies distributions. The theoretical spectrograms for IR spectra of the title compound have been constructed. The analysis of natural bond orbitals shows that the intramolecular hyperconjugative interactions are formed by the orbital overlap between π*(C–C) and π(C–C) bond orbitals, which results in intramolecular charge transfer causing stabilization of the system. The predicted nonlinear optical properties of the title compound are much larger than those of urea. In addition, the analysis of frontier molecular orbitals shows that the title compound has good stability and high chemical hardness.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 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".