{"data":{"id":"10.6084/m9.figshare.3469805","type":"dois","attributes":{"doi":"10.6084/m9.figshare.3469805","prefix":"10.6084","suffix":"m9.figshare.3469805","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 secondary alcohol chain)"}],"publisher":"figshare","container":{},"publicationYear":2016,"subjects":[{"subject":"30601 Catalysis and Mechanisms of Reactions","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":"Computational Chemistry"},{"subject":"30305 Polymerisation Mechanisms","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":"2016-07-01","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":["69335055 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 DOI: 10.6084/m9.figshare.3469805 \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 secondary 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 secondary alcohol.pdf, illustrating the calculations made and summarizing the free enthalpies computed.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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