Experimentally Validated Model for the Prediction of the HOMO and LUMO Energy Levels of Boronsubphthalocyanines
Bibliographic record
Abstract
We report the rapid screening of phenoxyboronsubphthalocyanine (PhO- BsubPc ) derivatives for sensitivity of their HOMO and LUMO energy levels ( E H and E L ) to substitution with electron-donating and electron-withdrawing functional groups using semiempirical methods. Subsequently, we have synthesized a selection of seven PhO- BsubPc derivatives, further modeled the seven derivatives using DFT methods, and measured or determined their respective E H and E L . We have used a combination of ultraviolet photoelectron spectroscopy (UPS), cyclic voltammetry (CV), and ultraviolet–visible (UV–vis) spectroscopy to correlate the computational predictions with experimental data. From these experimental and computational results, we have shown that E H and E L of PhO- BsubPcs are more sensitive to peripheral substitutions than to substitution on the axial phenoxylate. The frontier molecular orbitals, calculated using DFT methods, were found to be exclusively located on the boronsubphthalocyanine ligand among the seven PhO- BsubPc derivatives. A mathematical model correlating computational results with experimental data was determined which can be subsequently used to rapidly predict how structural factors influence the E H and E L to direct synthetic and engineering efforts.
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How this classification was reachedexpand
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 | 0.001 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".