Data · dataset · 2021
Replication data of Buchmeiser group for: "Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes"
Listed in DaRUS
All primary data files of measurements and processed data of the journal article mentioned under related publications from Buchmeiser group can be found here.
Description
Novel cationic tungsten oxo alkylidene NHC complexes have been synthesized and characterized. Their catalytic activity in the homo and cross metathesis of unfunctionalized olefins was extensively studied to find a correlation beween the experimentally determined turnover frequency after 1 minute and the NMR (nuclear magnetic resonance) 13C alkylidene shift.
The data was supported by density functional theory (DFT) calculations. The study can help to understand the correlation of structural peculiarities and catalytic activity of cationic group 6 alkylidene complexes. The data is structured according to figures and schemes in the research article and contains the following data types: excel and fid of the characterization data of the complexes as well as the catalytic testing.
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The data was obtained by NMR and Gas chromatography–mass spectrometry (GC-MS) measurements. Further experimental for reproduction of experiments can be found in the supporting information.
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-2313 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-2313 ↗
DOI / persistent id · from darus uni stuttgart de
Catalogue records · 1
- Dataverse API darus.uni-stuttgart.de/api/datasets/:persistentId/?persistentId=doi%3A10.18419%2FDARU… ↗
metadata API · from darus uni stuttgart de
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry
- Inferred from text
- Density functional theory 75% · Magnetic resonance imaging 65% · Mass spectrometry 75% · Medicinal and biomolecular chemistry 72%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-2313 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3404 | enrichment · darus uni stuttgart de | taxonomy-embedding@1.1.0 | title+keywords+description (72%) |
| concepts[field].dataverse_subject:chemistry | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[method].local:method:dft | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[modality].local:modality:mass-spectrometry | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[modality].local:modality:mri | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (65%) |
| created_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| description | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /description |
| publication_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| title | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /name |
| updated_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| version_label | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 |