{"data":{"id":"10.6084/m9.figshare.3469373","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3469373","prefix":"10.6084","suffix":"m9.figshare.3469373","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 reactions between 1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose and methanol or iso-propanol"}],"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":"2016-07-01","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":[],"relatedItems":[],"sizes":["19494136 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.3469373 \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 free enthalpies were used to calculate the thermodynamics of the ring-opening of 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), by methanol or iso-propanol, to evaluate the regioselectivity of the reactions. \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- Thermodynamics and regioselectivity of ring-opening.pdf, illustrating the calculations made and summarizing the free enthalpies computed.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://figshare.com/articles/dataset/DFT_study_of_the_thermodynamics_of_the_reactions_between_1-O-methyl-2_3-O-isopropylidene-4_6-O-carbonate-_-_-mannopyranose_and_methanol_or_iso-propanol/3469373","contentUrl":null,"metadataVersion":1,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":0,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2016-09-21T15:10:29.000Z","registered":"2016-09-21T15:10:30.000Z","published":"2016","updated":"2020-09-04T07:03:44.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.3469373","type":"media"}},"references":{"data":[]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}