Structure · dataset · 2016
DFT study of the thermodynamics of the reactions between 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose and methanol or iso-propanol
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.3469373 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 were used to calculate the thermodynamics of the ring-opening of D-mannose based monomer 1 (1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose) or D-glucose counterpart monomer 1 G (from Mikami et al., J. Am. Chem. Soc. 2013, 135, 6826), by methanol or iso-propanol, to evaluate the regioselectivity of the reactions. Protocols: rwB97XD/6-311++G(2d,p)/cpcm=dichloromethane/T=298.15KrM06-2X-D3/6-311++G(2d,p)/cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files- Thermodynamics and regioselectivity of ring-opening.pdf, illustrating the calculations made and summarizing the free enthalpies computed.
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Where it is published
- 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.3469373 ↗
DOI / persistent id · from DataCite
Documentation and papers
Catalogue records · 2
- DataCite API api.datacite.org/dois/10.6084/m9.figshare.3469373 ↗
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- DataCite Commons commons.datacite.org/doi.org/10.6084/m9.figshare.3469373 ↗
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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.3469373 | 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 |