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Record W2624504413 · doi:10.1002/chem.201701690

Synthesis and Characterization of Nitro‐, Trinitromethyl‐, and Fluorodinitromethyl‐Substituted Triazolyl‐ and Tetrazolyl‐trihydridoborate Anions

2017· article· en· W2624504413 on OpenAlexfundno aff
Guillaume Bélanger‐Chabot, S. M. Kaplan, Piyush Deokar, Norbert Szimhardt, Ralf Haiges, Karl O. Christe

Bibliographic record

VenueChemistry - A European Journal · 2017
Typearticle
Languageen
FieldEngineering
TopicEnergetic Materials and Combustion
Canadian institutionsnot available
FundersOffice of Naval ResearchNatural Sciences and Engineering Research Council of CanadaDefense Threat Reduction AgencyFonds Québécois de la Recherche sur la Nature et les Technologies
KeywordsAdductChemistryNitroPhosphoniumDecompositionMoleculeRing (chemistry)Medicinal chemistryYield (engineering)Nuclear magnetic resonance spectroscopyCrystal structureThermal decompositionCrystallographyStereochemistryPolymer chemistryOrganic chemistryMaterials science

Abstract

fetched live from OpenAlex

Abstract The problem of preparing energetic, exclusively mono‐azolyl substituted hydridoborate anions in high yield and purity from [BH 4 ] − and nitroazoles by hydrogen elimination was overcome by reacting the corresponding nitroazolate anions with the BH 3 adducts BH 3 ⋅S(CH 3 ) 2 or BH 3 ⋅THF. The highly‐energetic, nitro‐, trinitromethyl‐, and fluorodinitromethyl‐ substituted triazolyl‐ and tetrazolyl‐trihydridoborate anions were synthesized in this manner and characterized by vibrational and multinuclear NMR spectroscopy and their crystal structures. The use of excess BH 3 resulted in some cases in the addition of a second BH 3 molecule bound more‐weakly to one of the nitrogen atoms of the azole ring. All monoazolyl‐trihydridoborates were thermally less stable than the parent azolate anions. A decomposition product of tetraphenylphosphonium (5‐(trinitromethyl)‐5 H ‐2λ 4 ‐tetrazol‐2‐yl)trihydridoborate, the tetraphenyl‐phosphonium (dinitro‐1 H ‐tetrazol‐5‐yl)methanide monohydrate, was also structurally characterized, providing some insight into the decomposition pathways of the nitromethyl‐substituted azolyltrihydridoborate anions.

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)0.001
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
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 score0.068
Threshold uncertainty score0.717

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.000
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)0.0000.000

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 head0.012
GPT teacher head0.196
Teacher spread0.184 · 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.

The models applied no category: nothing in the taxonomy fit this work.
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

Citations13
Published2017
Admission routes1
Has abstractyes

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