Data · dataset · 2026
Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
Listed in REDU - Unicamp Institutional Research Data Repository
The data set contains kinetic NMR experiments for monitoring the Morita-Baylis-Hillmann (MBH) reaction between methyl acrylate and different aldehydes (Benzaldehyde, Pivalaldehyde, and Acetaldehyde) in water solvent.
Description
The data also contains results of the computational simulation by ab initio molecular dynamics and metadynamics of the MBH rate-determining step. The data set contains raw files of NMR spectra for the reaction characterization and XYZ coordinates of the simulated molecules.
The data set is part of the supporting information for the article "Conformation-Driven Duality in the MBH Proton Transfer Mechanism: Dynamic View of Solvent and Entropic Effects" .
Links
Where it is published
- Dataverse dataset page redu.unicamp.br/dataset.xhtml?persistentId=doi%3A10.25824%2Fredu%2FU5XMOP ↗
landing page · from redu unicamp br
- DOI doi.org/10.25824/redu/u5xmop ↗
DOI / persistent id · from redu unicamp br
Catalogue records · 1
- Dataverse API redu.unicamp.br/api/datasets/:persistentId/?persistentId=doi%3A10.25824%2Fredu… ↗
metadata API · from redu unicamp br
Topics
- Stated by source
- Chemistry
- From keywords
- Chemistry · Life Sciences
- Inferred from text
- Reaction kinetics and dynamics 77% · Simulation 75%
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| REDU - Unicamp Institutional Research Data Repository | doi:10.25824/redu/U5XMOP | 13 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:field:340607 | enrichment · redu unicamp br | taxonomy-embedding@1.1.0 | title+keywords+description (77%) |
| concepts[field].dataverse_subject:chemistry | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /subjects |
| concepts[method].local:method:simulation | enrichment · redu unicamp br | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| description | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /description |
| publication_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| title | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | /name |
| updated_date | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 | |
| version_label | source · redu unicamp br | connector:redu_unicamp_br@1.0.0 |