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Record W2526971087 · doi:10.1002/anie.201607583

Syntheses and Structures of Xenon Trioxide Alkylnitrile Adducts

2016· article· en· W2526971087 on OpenAlex
James T. Goettel, Kazuhiko Matsumoto, Hélène P. A. Mercier, Gary J. Schrobilgen

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.
fundA Canadian funder is recorded on the work.

Bibliographic record

VenueAngewandte Chemie International Edition · 2016
Typearticle
Languageen
FieldChemistry
TopicInorganic Fluorides and Related Compounds
Canadian institutionsMcMaster University
FundersNatural Sciences and Engineering Research Council of Canada
KeywordsXenonNatural bond orbitalAdductAtoms in moleculesChemistryRaman spectroscopyCrystallographyMoleculeOctahedronCrystal structureOrganic chemistryPhysics

Abstract

fetched live from OpenAlex

Abstract The potent oxidizer and highly shock‐sensitive binary noble‐gas oxide XeO 3 interacts with CH 3 CN and CH 3 CH 2 CN to form O 3 XeNCCH 3 , O 3 Xe(NCCH 3 ) 2 , O 3 XeNCCH 2 CH 3 , and O 3 Xe(NCCH 2 CH 3 ) 2 . Their low‐temperature single‐crystal X‐ray structures show that the xenon atoms are consistently coordinated to three donor atoms, which results in pseudo‐octahedral environments around the xenon atoms. The adduct series provides the first examples of a neutral xenon oxide bound to nitrogen bases. Raman frequency shifts and Xe−N bond lengths are consistent with complex formation. Energy‐minimized gas‐phase geometries and vibrational frequencies were obtained for the model compounds O 3 Xe(NCCH 3 ) n ( n =1–3) and O 3 Xe(NCCH 3 ) n ⋅[O 3 Xe(NCCH 3 ) 2 ] 2 ( n =1, 2). Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), electron localization function (ELF), and molecular electrostatic potential surface (MEPS) analyses were carried out to further probe the nature of the bonding in these adducts.

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.

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 categoriesInsufficient payload (model declined to judge)
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 score0.072
Threshold uncertainty score0.998

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 science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0030.000

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 head0.011
GPT teacher head0.225
Teacher spread0.214 · 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