Molecular structure, electronic properties, and charge transfer analysis of clopenthixol as a nano-drug with quantum chemical calculations
Bibliographic record
Abstract
Molecular structure, electronic absorption spectra, electronic and optical properties, spectroscopic characterization, molecular electrostatic potential (MEP) analysis, natural charge distribution, charge transfer analysis, and thermodynamic properties investigations of clopenthixol as an antipsychotic drug have been evaluated with density functional theory and time-dependent density functional theory (TDDFT) methods with the B3LYP hybrid functional and 6-311+G** basis set. Computational results verify that cis structure of clopenthixol is marked as an active drug. Cis structure of clopenthixol is more stable than the trans structure with a small energy difference. The nonlinear optical (NLO) properties and the chemical softness of the trans structure of clopenthixol are smaller than the cis structure, which displays that the chemical reactivity and charge transfer of the trans structure is lower than the cis structure. Charge transfer analysis of the two structures also verifies that the amount of charge transfer in the cis structure is higher than that in the trans structure. Electronic absorption spectra calculated using the TDDFT method shows that the cis structure of clopenthixol shows slightly better absorption properties than the trans structure, which is in agreement with the greater reactivity of the cis structure. The MEP maps and charge distribution analysis of both structures of clopenthixol show that there are preferred sites for electrophilic and nucleophilic reactivity in these structures. The infrared spectra of clopenthixol show that both structures of this molecule have similar modes of vibrations. The thermodynamic parameters show that, because of the enhancement of molecular vibrational intensities with temperature, all these quantities are increasing with increasing temperature. The medicinal properties of the cis structure of clopenthixol are almost confirmed with these quantum quantities.
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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) | 0.003 | 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".