Data · dataset · 2026
Replication Data for: Chiral Rh diene NHC Complexes and their Application in Rh-Catalyzed Cycloisomerization of Enynes
Listed in DaRUS
In this dataset, all simulation data are listed.
Description
The reaction mechanism for a cycloisomerization using an NHC Diene Rhodium catalyst was investigated using quantum chemical methods. All relevant intermediates and transition states were calculated for two different paths and two different NHCs, respectively.
This includes geometry optimizations, energy calculations, and partial charge calculations. The data for the reactant and products are given in separate folders, named appropriately. The other folders are named after the NHC that is part of the catalyst and subfolders are included that are named after the intermediate/transition state.
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The geometry optimization can be found in a directory "opt", the energy calculation in a directory "sp", and the partial charge in a folder "partial". All structures are named "*.xyz", and the input-files are named "*.chm", and the output-files are named "out". Data from collaborating groups can be found in a separate data set.
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-5643 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-5643 ↗
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 · Density functional theory
- Inferred from text
- Organic chemistry 73% · Simulation 75%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-5643 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3405 | enrichment · darus uni stuttgart de | taxonomy-embedding@1.1.0 | title+keywords+description (73%) |
| 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 | mapping · darus uni stuttgart de | vocabulary-mapper@1.0.0 | keywords['Density Functional Theory'] |
| concepts[method].local:method:simulation | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (75%) |
| 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 |