Theoretical investigation of the absorption spectra and singlet-triplet energy gap of positively charged tetraphenylporphyrins as potential photodynamic therapy photosensitizers
Bibliographic record
Abstract
DFT and TD-DFT calculations have been performed on a series of positively charged tetraphenylporphyrins with the aim to check whether these compounds can be used as photosensitizers in photodynamic therapy (PDT). Absorption spectra and singlet-triplet energy gaps have been computed by using the BP86, PBE0, and ωB97XD exchange-correlation functionals. Polarizable continuum model (PCM) has been used to take into account solvent effects. A careful analysis has been made on the Q-band, localized in the near-red visible region of the spectrum, since it plays a fundamental role in the drug design of new photodynamic therapy photosensitizers. Our results show that all the examined molecules have an adsorption band that falls in the so-called therapeutic window and possess a singlet-triplet energy gap able to promote the excitation of molecular oxygen from its ground triplet to the excited singlet state. The use of the ωB97XD exchange correlation functional, which accounts for dispersion interactions, allows calculating excitation energy values close to the experimental values.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 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".