Infrared Spectra of Nickel Octaethylporphyrin and Its Isotopomers Computed via Density Functional Theory−Scaled Quantum Mechanical (DFT−SQM) Method
Bibliographic record
Abstract
Gradient-corrected density functional theory (DFT) calculations were carried out to develop a scaled quantum mechanical (SQM) force field for nickel octaethylporphyrin (NiOEP). Frequencies for all vibrations were calculated for several conformers and isotopomers of NiOEP. Assignments of infrared active vibrations were made upon the basis of normal coordinate analysis of the resulting DFT−SQM force field. The spectra and vibrational assignments agree well with previously reported experimental infrared data for NiOEP, with only eight of the peaks in the simulated natural abundance spectrum being more than 10 cm -1 apart from their counterparts on the experimental natural abundance spectrum. Theoretically calculated isotopic shifts on simulated spectra resemble isotopic shifts observed experimentally. All but four shifts in the simulated meso-deuterated spectrum are within the same order of magnitude and in the same direction as those reported for experimental meso-deuteration, and none of the simulated 15 N shifts were more than 2 cm -1 larger or smaller than their respective experimental shifts.
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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) | 0.003 | 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".