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Thermochemistry of Sulfones Relevant to Oxidative Desulfurization

2017· article· en· W2613637335 on OpenAlex
R. Weh, Arno de Klerk

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

Bibliographic record

VenueEnergy & Fuels · 2017
Typearticle
Languageen
FieldEngineering
TopicCatalysis and Hydrodesulfurization Studies
Canadian institutionsUniversity of Alberta
FundersNatural Resources CanadaHelmholtz-Alberta InitiativeUniversity of Alberta
KeywordsSulfoneChemistryDibenzothiopheneThermochemistryFlue-gas desulfurizationTetrahydrothiopheneOrganic chemistryThermal decompositionSulfur dioxideHomolysisBond-dissociation energyThiopheneMedicinal chemistryInorganic chemistryDissociation (chemistry)Radical

Abstract

fetched live from OpenAlex

Oxygen can react with thioethers and thiophenes to produce sulfones, which is the first reaction step in an oxidative desulfurization process. Thermal decomposition of the sulfone-containing compounds to remove sulfur as SO2 could be part of the final recovery step in such a process. The thermochemistry of selected acyclic aliphatic (dimethyl sulfone and di-n-butyl sulfone), cyclic aliphatic (tetrahydrothiophene 1,1-dioxide and 2,5-dihydrothiophene 1,1-dioxide), acyclic aromatic (diphenyl sulfone), and aromatic (thianaphthene 1,1-dioxide and dibenzothiophene 5,5-dioxide) sulfones was studied. The melting point temperature, enthalpy of fusion, and vapor pressure data are reported. The onset of thermal decomposition of acyclic aliphalic sulfones and sulfones attached to two aromatic groups took place at >350 °C and was inconsistent with the low values for the homolytic bond dissociation energy of these sulfones. The onset of thermal decomposition of five-membered cyclic sulfones in a terminal ring, irrespective of whether it was aliphatic or aromatic, took place at <300 °C. The more facile elimination of SO2 from cyclic sulfones present in a terminal ring structure appeared to proceed by an addition reaction, followed by elimination of SO2. This reaction pathway was consistent with the decomposition products that were identified.

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 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 score0.033
Threshold uncertainty score0.427

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)0.0000.000

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 head0.230
Teacher spread0.218 · 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