MétaCan
Menu
Back to cohort
Record W2911432333 · doi:10.1107/s160057751900033x

Reactions of Rh<sub>2</sub>(CH<sub>3</sub>COO)<sub>4</sub>with thiols and thiolates: a structural study

2019· article· en· W2911432333 on OpenAlexafffund
Alejandra Enriquez Garcia, Farideh Jalilehvand, Pantea Niksirat

Bibliographic record

VenueJournal of Synchrotron Radiation · 2019
Typearticle
Languageen
FieldMedicine
TopicMetal complexes synthesis and properties
Canadian institutionsUniversity of Calgary
FundersSLAC National Accelerator LaboratoryBasic Energy SciencesBiological and Environmental ResearchNatural Sciences and Engineering Research Council of CanadaOffice of ScienceNational Institute of General Medical SciencesWestern Canada Research GridNational Institutes of HealthU.S. Department of EnergyUniversity of CalgaryCanada Foundation for Innovation
KeywordsChemistryAqueous solutionAbsorption spectroscopyCysteineAbsorption (acoustics)Density functional theoryIonRhodiumSpectroscopyCrystallographyCatalysisComputational chemistryPhysical chemistryOrganic chemistry

Abstract

fetched live from OpenAlex

The structural differences between the aerobic reaction products of Rh 2 (AcO) 4 ( 1 ; AcO − = CH 3 COO − ) with thiols and thiolates in non-aqueous media are probed by X-ray absorption spectroscopy. For this study, ethanethiol, dihydrolipoic acid (DHLA; a dithiol) and their sodium thiolate salts were used. Coordination of simple thiols to the axial positions of Rh 2 (AcO) 4 with Rh—SH bonds of 2.5–2.6 Å keeps the Rh II —Rh II bond intact (2.41 ± 0.02 Å) but leads to a colour change from emerald green to burgundy. Time-dependent density functional theory (TD-DFT) calculations were performed to explain the observed shifts in the electronic (UV–vis) absorption spectra. The corresponding sodium thiolates, however, break up the Rh 2 (AcO) 4 framework in the presence of O 2 to form an oligomeric chain of triply S-bridged Rh(III) ions, each with six Rh—S (2.36 ± 0.02 Å) bonds. The Rh III ...Rh III distance, 3.18 ± 0.02 Å, in the chain is similar to that previously found for the aerobic reaction product from aqueous solutions of Rh 2 (AcO) 4 and glutathione (H 3 A), {Na 2 [Rh 2 III (HA) 4 ]·7H 2 O} n , in which each Rh(III) ion is surrounded by about four Rh—S (2.33 ± 0.02 Å) and about two Rh—O (2.08 ± 0.02 Å). The reaction products obtained in this study can be used to predict how dirhodium(II) tetracarboxylates would react with cysteine-rich proteins and peptides, such as metallothioneins.

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 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 score0.249
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.001
Open science0.0000.000
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 head0.014
GPT teacher head0.241
Teacher spread0.227 · 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

Citations14
Published2019
Admission routes2
Has abstractyes

Explore more

Same venueJournal of Synchrotron RadiationSame topicMetal complexes synthesis and propertiesFrench-language works237,207