Structure and Property Correlations in Heavy Atom Radical Conductors
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Bibliographic record
Abstract
The synthesis and solid-state characterization of the resonance-stabilized heterocyclic thia/selenazyl radicals 1a-4a is described. While all the radicals crystallize in undimerized slipped pi-stacked arrays, the four crystal structures do not constitute an isomorphous set; crystals of 1a and 3a belong to the orthorhombic space group P2(1)2(1)2(1), while those of 2a and 4a belong to the monoclinic space group P2(1)/n. The origin of the structural dichotomy can be traced back to the packing of the radicals in the P2(1)/n structure, which maximizes intermolecular Se-Se' contacts. There are marked differences in the transport properties of the two groups. Variable temperature conductivity measurements reveal high, but activated, conductivity for the monoclinic pair (2a/4a), with sigma(298 K) > 10(-3) S cm(-1). The application of physical pressure increases the conductivity of both compounds, with sigma(298 K) at 5 GPa reaching 0.5 S cm(-1) for 2a and 2 S cm(-1) for 4a. Variable-temperature magnetic susceptibility measurements indicate strong antiferromagnetic (AFM) coupling for the monoclinic pair 2a and 4a, the behavior of which has been modeled in terms of a molecular-field modified 1D Heisenberg chain of AFM coupled S = 1/2 centers. Extended Huckel theory band structure calculations and density functional theory first principles methods have been used to develop a qualitative understanding of the conductive and magnetic properties of radicals of the type 1-4 as a function of the degree and direction of slippage of the radical pi-stacks.
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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 | 0.001 |
| 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