Theoretical Valence Photoelectron and UV-visible Absorption Spectra of Four Stable Conductive Molecules Obtained by MO Calculations
Bibliographic record
Abstract
Abstract Theoretical valence photoelectron and UV-visible absorption spectra of four stable conductive molecules (N, N′-diphenyl-1,4-phenylenediamine (DPPD), p-quaterphenyl (PQP), 2, 3, 7, 8, 12, 13, 17, 18-octaethyl-21H, 23H-porphyrin (OEP), and 29H, 31H-phthalocyanine (PC)) have been obtained by semiempirical HAM/3 and ZINDO MO calculations, respectively. The Al K α photoelectron spectra were simulated using Gaussian lineshape functions of an approximate linewidth 0.10 Ek (Ek = E′k - WD), where E′k is the vertical ionization potential (VIP) of each MO and WD is a shift to account for sample work function and other energy effects, as stated in previous studies. The theoretical valence spectra of the four conductive compounds are in good accordance with the observed ones. The theoretical UV-visible absorption curves of DPPD, PQP, OEP, and PC were obtained after AM1 calculations with COSMO option to reflect solvent effects. The absorption curves as simulated with Gaussian lineshape functions of a constant linewidth of 0.003 eV. Correspond well to the observed spectra. For PC, the simulated spectrum which consists of 0.5 inner protonation (IP) and 0.5 outer protonation (OP) types for PC-ring shows much better agreement with the experimental spectrum in H2SO4 than the spectrum of either IP or OP type alone.
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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 | 0.000 | 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 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".