Structure and Electronic Properties of Metal Di-(4-thiophenyl)-porphyrin
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Bibliographic record
Abstract
The geometry and electronic structures of metal 5, 15-di-(4-thiophenyl)-porphyrin (MDTP) have been investigated using first-principles calculations. Several metal atoms, including Cr, Mn, Fe, Co, Ni, Cu and Zn, have been selected. It has been found that the dihedral angle between porphyrin and thiophenyl planes is close to the perpendicular, which means that the π conjugation in whole MDTP molecules is broken. The most stable spin configurations of Cr, Mn, Fe, Co and NiDTPs are 5/2, 1, 1/2 and 0, respectively. Analysis of metal 3d-orbital splitting in Zn and NiDTP have shown that in the case of NiDTP, the out-of-plane interaction between metal 3d-orbitals and π orbital of porphyrin is larger than that in the case of ZnDTP. The results suggest that the Ni metal will enhance the conductance of DTP because transport properties in molecular systems have strong relations to the molecular π orbital.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| 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) | 0.000 | 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 it