Chemical Trends in the Near-Edge X-ray Absorption Fine Structure of Monosubstituted and Para-Bisubstituted Benzenes
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Bibliographic record
Abstract
Carbon 1s (C−R) → π* C C electronic transitions originating from the substituent-bonded carbon atom of a benzene ring show distinctive chemical shifts in their near-edge X-ray absorption fine structure (NEXAFS) spectra. We have systematically explored these chemical shifts through ab initio calculations and carefully calibrated experimental data for a wide range of molecules containing substituted benzene rings. The systematic disparity between experimental and calculated transition energies was used to develop a semiempirical correction for this class of transitions, allowing us to map calculated transition energies onto a corrected, experimental energy scale. The correction method was applied to a large set of calculated core C 1s (C−R) → π* C C transition energies, and used to prepare a chemically wide-ranging NEXAFS correlation diagram for the “C−R π* band”. We demonstrate the usefulness of this correlation diagram for the analytical application of NEXAFS spectroscopy and microscopy to organic materials.
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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