Structure · dataset · 2017
DFT study of the reaction between TBD, benzylalcohol initiator, and one molecule of alpha/beta-methoxy-2-deoxy-D-ribose cyclic carbonate, or of trimethylene carbonate (ring-opening polymerisation initiation step)
Listed in DataCite
Data to support article: Polymers from sugars and CO2: ring-opening polymerisation and copolymerisation of cyclic carbonates derived from 2-deoxy-ᴅ-ribose DOI: 10.6084/m9.figshare.4644574 Authors: Georgina L. Gregory, a Gabriele Kociok-Köhn a and Antoine Buchard a,
Description
- a Department of Chemistry, University of Bath, Bath BA2 7AY - DFT optimised geometries and computed free enthalpies of local minima (intermediates) and local maxima (transition states) were used to investigate the mechanism of the reaction between TBD, benzyl alcohol and 1 molecule of alpha or beta-methoxy-2-deoxy-D-ribose cyclic carbonate cyclic carbonate to account for the initiation step of ring-opening polymerisation. Protocols: rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files - ROP_initiation.pdf, illustrating the calculations made and summarising the free enthalpies computed.
Links
Where it is published
- Repository landing page figshare.com/articles/dataset/DFT_study_of_the_reaction_between_TBD_benzyla… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.4644574 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.4644574 ↗
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- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.4644574 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical sciences · Materials engineering
- From keywords
- Organic chemistry
- Inferred from text
- Density functional theory 65%
Related
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.4644574 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-sciences | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:materials-engineering | source · DataCite | connector:datacite@1.0.0 | |
| concepts[method].local:method:dft | enrichment · DataCite | keyword-concept-rules@1.0.0 | title+description (65%) |
| created_date | source · DataCite | connector:datacite@1.0.0 | |
| description | source · DataCite | connector:datacite@1.0.0 | /data/attributes/descriptions |
| license | source · DataCite | connector:datacite@1.0.0 | /data/attributes/rightsList |
| publication_date | source · DataCite | connector:datacite@1.0.0 | /data/attributes/dates |
| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |