Can MP(P)4 Compounds Form Complexes with C60?
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Bibliographic record
Abstract
Numerous complexes between versatile derivatives of metalloporphyrins MP (with M being Mn, Co, Ni, Cu, Zn and Fe) and C60 have been synthesized and characterized recently. Favorable van der Waals attractions between the curved p-surface of the fullerene and the planar p-surface of MP assist in the supramolecular recognition, overcoming the necessity of matching a concave-shaped host with a convex-shaped guest structure. Recently, we reported the computational studies of the structures and electronic properties of the series of metalloporphyrins where all the four pyrrole nitrogen atoms are replaced with P-atoms, MP(P)4, M = Sc-Zn. Motivated by the numerous examples of the complex formation between regular planar or quasi-planar MP and C60, we computationally investigated possibility of the complex formation between two MP(P)4 species, ZnP(P)4 and NiP(P)4, and C60 without any linkers, using the CAM-B3LYP/6-31G* approach, both in the gas phase and with implicit effects from C6H6. We found that the binding energies in the MP(P)4-C60 complexes for these two MP(P)4 compounds are relatively low, ca. 1-1.6 kcal/mol and ca. 5 kcal/mol for M = Zn and Ni, respectively. The ZnP(P)4 species was found to be noticeably distorted in the ZnP(P)4-C60 complex whereas NiP(P)4 inside the NiP(P)4-C60 complex essentially retained its bowl-like shape. Thus, we showed the possibility of the formation of complexes between MP(P)4 species and C60 without any linkers and showed dependence of the complex stability on the transition metal M. Further investigations are in progress.
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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