Data · dataset · 2026
Raw Data for "Synthesis, Structural Analysis and Reactivity of Alkynyl Sulfide Anions"
Listed in TUDOdata
PROJECT DESCRIPTION: Ketenyl anions are versatile, isolable reagents that facilitate the formation of ketenes, carbonyl-containing compounds, and functionalized heterocycles.
Description
In contrast, their thio analogues have remained elusive. Here, we report the facile synthesis and isolation of a series of thioketenyl anions through CS-for-CO exchange, using carbon disulfide or thioisocyanates as CS transfer reagents.
Spectroscopic and crystallographic studies, combined with quantum chemical calculations, reveal that the electronic structure of these anions is best described by the alkynyl sulfide form with a C-C triple bond, with a minor contribution from the thioketenyl structure. This differs from previously reported related anions and can be attributed to the enhanced π-accepting properties of the carbon monosulfide ligand, which bridges the bonding in these carbanionic species with transition metal complexes.
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The unique bonding in alkynyl sulfides is reflected in their reactivity patterns, opening pathways to sulfur-heterocycles and neutral alkynyl sulfides via S-centered reactivity. DATASET DESCRIPTION: Single folders were created for all separate analysis methods. The folders EA (elemental analysis), HRMS (high resolution mass spectrometry), IR (infrared spectrometry), NMR (nucelar magnetic resonance spectroscopy) contain the datasets of the isolated compounds (named after the labeling in the manuscript) of the project with the respective analysis method.
All the coordinates corresponding to the equilibrium geometries and transition states are provided as XYZ files. They are named with the number of the respective molecule according to the publication Programs that can be used to open the data: IR: The data can be opened with LabSolutions software from Rigaku (an open source alternative would be the software "OpenChrom"). Additionally, the data are provided as txt-files and pdf-files.
NMR: Can be opened with MestReNova. Elemental Analysis (EA): Can be opened with Adobe Acrobat Reader. HRMS: Can be opened with Adobe Acrobat Reader.
XYZ: Can be opened with standard text editors.
Links
Where it is published
- Dataverse dataset page data.tu-dortmund.de/dataset.xhtml?persistentId=doi%3A10.17877%2FRESOLV-2026-LQWZBR ↗
landing page · from data tu dortmund de
- DOI doi.org/10.17877/resolv-2026-lqwzbr ↗
DOI / persistent id · from data tu dortmund de
Catalogue records · 1
- Dataverse API data.tu-dortmund.de/api/datasets/:persistentId/?persistentId=doi%3A10.17877%2FRESO… ↗
metadata API · from data tu dortmund de
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry · Engineering · Humanities · Mathematics & Statistics · Social Science
- Inferred from text
- Magnetic resonance imaging 65% · Mass spectrometry 75% · Organic chemistry 72% · Text 75%
Provenance · 1 source records, 16 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| TUDOdata | doi:10.17877/RESOLV-2026-LQWZBR | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3405 | enrichment · data tu dortmund de | taxonomy-embedding@1.0.0 | title+keywords+description (72%) |
| concepts[field].dataverse_subject:chemistry | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:humanities | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:mathematics-statistics | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[field].local:field:social-science | mapping · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /subjects |
| concepts[modality].local:modality:mass-spectrometry | enrichment · data tu dortmund de | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[modality].local:modality:mri | enrichment · data tu dortmund de | keyword-concept-rules@1.0.0 | title+description (65%) |
| concepts[modality].local:modality:text | enrichment · data tu dortmund de | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| description | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /description |
| publication_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| title | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | /name |
| updated_date | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 | |
| version_label | source · data tu dortmund de | connector:data_tu_dortmund_de@1.0.0 |