{"data":{"id":"10.6084/m9.figshare.3469283.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3469283.v1","prefix":"10.6084","suffix":"m9.figshare.3469283.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Buchard, Antoine","nameType":"Personal","givenName":"Antoine","familyName":"Buchard","affiliation":[],"nameIdentifiers":[]},{"name":"Gregory, Georgina L.","nameType":"Personal","givenName":"Georgina L.","familyName":"Gregory","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"DFT study of the thermodynamics of the reaction between dimethyl carbonate and 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose"}],"publisher":"figshare","container":{},"publicationYear":2016,"subjects":[{"subject":"Computational Chemistry"},{"subject":"30305 Polymerisation Mechanisms","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"91209 Polymers and Plastics","subjectScheme":"FOR"},{"subject":"FOS: Materials engineering","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Materials engineering","subjectScheme":"Fields of Science and Technology (FOS)"}],"contributors":[],"dates":[{"date":"2016-09-21","dateType":"Created"},{"date":"2016-09-21","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsIdenticalTo","relatedIdentifier":"10.6084/m9.figshare.3469283","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["5786109 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"Data to support article: Polymers from Sugars and CO\u003csub\u003e2\u003c/sub\u003e: Synthesis and Polymerization of a ᴅ-Mannose-Based Cyclic Carbonate \u003cbr\u003e\u003csub\u003e\u003c/sub\u003e DOI: 10.6084/m9.figshare.3469283 \u003cbr\u003e Authors: Georgina L. Gregory, \u003csup\u003e[a] [b]\u003c/sup\u003e Liliana M. Jenisch,\u003csup\u003e[a]\u003c/sup\u003e Bethan Charles, \u003csup\u003e[a] [b]\u003c/sup\u003e Gabriele Kociok-Köhn\u003csup\u003e[c] \u003c/sup\u003eand Antoine Buchard\u003csup\u003e[a] \u003c/sup\u003e*\u003csup\u003e\u003cbr\u003e\u003c/sup\u003e \u003csup\u003e[a] Department of Chemistry, University of Bath, Bath BA2 7AY, UK\u003cbr\u003e[b] EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies, University of Bath, Bath BA2 7AY, UK\u003cbr\u003e[c] Chemical Characterisation and Analysis Facility (CCAF), University of Bath, Bath BA2 7AY, UK\u003c/sup\u003eDFT study: - DFT optimized geometries and computed enthalpies were used to calculate the thermodynamics of the isodesmic reactions between dimethyl carbonate and D-mannose based monomer\u003cb\u003e 1 \u003c/b\u003e(1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose) or D-glucose counterpart monomer \u003cb\u003e1\u003csub\u003eG \u003c/sub\u003e\u003c/b\u003e(from Mikami et al., J. Am. Chem. Soc. 2013, 135, 6826), so as to evaluate the ring-strains of the 2 monomers.\u003cb\u003e\u003csub\u003e\u003cbr\u003e\u003c/sub\u003e\u003c/b\u003e Protocols: \u003cbr\u003erwB97XD/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- Ring_Strain_Evaluation.pdf, illustrating the calculations made and summarizing the enthalpies computed.\u003cbr\u003e","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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