DFT simulations for the [6-p-cymene)RuCl2(apy)] complex
Bibliographic record
Abstract
Anticarcinogen compounds are extensively investigated in current days. Among the potential alternatives to develop effective drugs for this purpose, stands out the ruthenium (II) complex presents satisfactory anti-tumor activity. In particular, this kind of compounds has been investigated as a possible substitute for Platinum-based drugs. However, Ru (II) complexes need more investigation to understand the ligands' effect on biological environments, such as cytotoxicity, metabolism, accumulation on tumor issues, and others. Therefore, in this work, a robust DFT/B3LYP theoretical investigation was performed using GAUSSIAN09 in order to investigate the effects of the +1 and -1 charges on structural and electronic properties of the (6-p-cymene)Ru(II)Cl2(apy) complex. The structure evaluation indicates that +1 charged complex has a slight reduction on the Ru – cymene, Ru – Cl and Ru – apy bond lengths regarding the neutral complex. On the other hand, -1 charged complex shows bond lengths very similar to the neutral compound, except by a very large distance between Ru and one Cl atom, indicating that such atoms were expelled.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.014 | 0.001 |
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".