Structure · dataset · 2016
DFT study of the reaction between TBD, 4-methyl benzylalcohol, and two molecule of 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose (ring-opening polymerization propagation step via a primary alcohol chain)
Listed in DataCite
Data to support article: Polymers from Sugars and CO 2 : Synthesis and Polymerization of a ᴅ-Mannose-Based Cyclic Carbonate DOI: 10.6084/m9.figshare.3470105 Authors: Georgina L. Gregory, [a] [b] Liliana M. Jenisch, [a] Bethan Charles, [a] [b] Gabriele Kociok-Köhn [c] and Antoine Buchard [a]
Description
- [a] Department of Chemistry, University of Bath, Bath BA2 7AY, UK [b] EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies, University of Bath, Bath BA2 7AY, UK [c] Chemical Characterisation and Analysis Facility (CCAF), University of Bath, Bath BA2 7AY, UK DFT study: - DFT optimized 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, 4-methylbenzyl alcohol and 2 molecule of D-mannose based monomer 1 (1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose) to account for the propagation step of ring-opening polymerization , via a primary alcohol chain intermediate. Protocols: rwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files- ROP_propagation from a primary alcohol.pdf, illustrating the calculations made and summarizing the free enthalpies computed.
Links
Where it is published
- Repository landing page figshare.com/articles/dataset/DFT_study_of_the_reaction_between_TBD_4-methy… ↗
landing page · from DataCite
- DOI doi.org/10.6084/m9.figshare.3470105 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.3470105 ↗
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- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.3470105 ↗
catalogue entry · from DataCite
Topics
- Stated by source
- Chemical sciences · Materials engineering
- 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.3470105 | 15 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 |