Investigation of the push–pull effects on β-functionalized zinc porphyrin coordinated to C<sub>60</sub> donor–acceptor conjugates
Bibliographic record
Abstract
Two novel β-functionalized push–pull zinc porphyrins with amine or phenyl push-groups and cyclic imide or carboxylic esters pull-groups have been newly synthesized for light energy harvesting applications. The ethynylphenyl spacers extended the conjugation of the porphyrin π-systems, as reflected by their red-shifted absorbance and fluorescence spectra. Computational studies performed at the B3LYP/6-31G* level indicated no steric hindrance between the porphyrin π-system and the substituents. The calculated HOMO and LUMO orbitals displayed significant delocalization in 1, where the electron density in the HOMO was localized over the push groups, whereas the LUMO was extended over the porphyrin π- and pull-groups. On the other hand, 2 did not display significant orbital segregation, which is attributed to its weaker push–pull character. Electrochemical studies revealed smaller HOMO–LUMO gaps for the push–pull zinc porphyrins. As a consequence of the push–pull effects, reduction in fluorescence intensity and lifetime was observed. Femtosecond transient absorption spectral studies revealed successful formation of singlet excited state in both of the push–pull porphyrins. Donor–acceptor conjugates were subsequently built and characterized by coordinating an electron acceptor, C60Im, via metal–ligand axial coordination. Efficient photo-induced charge separation in both donor–acceptor conjugates was witnessed wherein the charge-separated states persisted tens of nanoseconds prior returning to the ground state.
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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) | 0.001 | 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".