{"data":{"id":"10.6084/m9.figshare.3470105","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3470105","prefix":"10.6084","suffix":"m9.figshare.3470105","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Buchard, Antoine","nameType":"Personal","givenName":"Antoine","familyName":"Buchard","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"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)"}],"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":"30601 Catalysis and Mechanisms of Reactions","subjectScheme":"FOR"},{"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":"2016-07-02","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":["64459432 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 DOI: 10.6084/m9.figshare.3470105 \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 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\u003cb\u003e 1 \u003c/b\u003e(1-O-methyl-2,3-O-isopropylidene-4,6-O-carbonate-α-ᴅ-mannopyranose)\u003cb\u003e\u003csub\u003e \u003c/sub\u003e\u003c/b\u003eto account for the propagation step of ring-opening polymerization\u003cb\u003e, \u003c/b\u003evia a primary alcohol chain intermediate.\u003cb\u003e\u003csub\u003e\u003cbr\u003e\u003c/sub\u003e\u003c/b\u003e Protocols: \u003cbr\u003erwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K\u003cbr\u003e Content: - Gaussian09 rev D.01 output files- ROP_propagation from a primary alcohol.pdf, illustrating the calculations made and summarizing the free enthalpies computed.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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