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Record W4252811207 · doi:10.26434/chemrxiv.12620087

Halogen Bonding to the Azulene Pi-System: Cocrystal Design of Pleochroism

2020· preprint· en· W4252811207 on OpenAlexafffund
Jogirdas Vainauskas, Filip Topić, Oleksandr S. Bushuyev, Christopher J. Barrett, Tomislav Friščić

Bibliographic record

VenueChemRxiv · 2020
Typepreprint
Languageen
FieldChemistry
TopicCrystallography and molecular interactions
Canadian institutionsMcGill University
FundersNatural Sciences and Engineering Research Council of CanadaWestern Canada Research GridCompute Canada
KeywordsCocrystalHalogen bondChromophoreChemistryHalogenAzulenePleochroismCrystallographyPhotochemistryCrystal structureHydrogen bondMoleculeOrganic chemistry

Abstract

fetched live from OpenAlex

We describe the rational development of a design to create pleochroic molecular solids, by using C-I...pi halogen bonds to pre-organise different types of chromophores in a cocrystal. Using as a blueprint the structure of a non-dichroic cocrystal of naphthalene, we show how the systematic introduction of chromophores able to act as halogen bond donors or acceptors enables the construction of optically interesting dichroic or pleochroic solids, demonstrating the reliability of C-I...pi halogen bonds in designing new properties.<br>

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not 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.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow)
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.465
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0010.001
Research integrity0.0000.001
Insufficient payload (model declined to judge)0.0000.000

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.

Opus teacher head0.037
GPT teacher head0.262
Teacher spread0.225 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

Study designBench or experimental
Domainnot available
GenreEmpirical

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".

Quick stats

Citations0
Published2020
Admission routes2
Has abstractyes

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