Structure · dataset · 2017
DFT study of the thermodynamics of the reactions between thymidine or xylose-derived cyclic carbonates and methanol or iso-propanol
Listed in DataCite
Data to support article: CO 2 -driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation DOI: 10.6084/m9.figshare.4309487 Authors: Georgina L. Gregory, a Elizabeth M. Hierons, a Gabriele Kociok-Köhn, a Ram Sharma b and Antoine Buchard a,
Description
- a Department of Chemistry, University of Bath, Bath BA2 7AY b Department of Chemical Engineering, University of Bath, Bath BA2 7AY DFT study: - DFT optimised geometries and computed free enthalpies were used to calculate the thermodynamics of the ring-opening of N-methylthymidine cyclic carbonates trans- 1 or cis- 1 , or N-benzoylthymidine cyclic carbonate cis- 1- Bz, or ᴅ-xylose-based cyclic carbonate IPXTC (from Shen et al., Macromolecules 1999, 32, 2799 - 280), by methanol or iso-propanol, to evaluate the thermodynamics of ROP and the regioselectivity of the reactions. Protocol: rwB97XD/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files- Thermodynamics_ROP.pdf, illustrating the calculations made and summarising the enthalpies computed.
Links
Where it is published
- Repository landing page figshare.com/articles/dataset/DFT_study_of_the_thermodynamics_of_the_reacti… ↗
landing page · from DataCite
- Repository landing page figshare.com/articles/dataset/DFT_study_of_the_thermodynamics_of_the_reacti… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.4309487 ↗
DOI / persistent id · from DataCite
- DOI doi.org/10.6084/m9.figshare.4309487.v1 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 4
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.4309487.v1 ↗
metadata API · from DataCite
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.4309487 ↗
metadata API · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.4309487.v1 ↗
catalogue entry · from DataCite
- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.4309487 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical sciences · Chemical sciences · Materials engineering · Materials engineering
- Inferred from text
- Density functional theory 65%
Provenance · 2 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DataCite | 10.6084/m9.figshare.4309487 | 13 d ago | JSON v1 |
| DataCite | 10.6084/m9.figshare.4309487.v1 | 13 d ago | JSON v1 |
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|---|---|---|---|
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| byte_size | source · DataCite | connector:datacite@1.0.0 | |
| concepts[field].fos:chemical-sciences | 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[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 |
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| title | source · DataCite | connector:datacite@1.0.0 | /data/attributes/titles/0/title |
| updated_date | source · DataCite | connector:datacite@1.0.0 |