{"data":{"id":"10.6084/m9.figshare.4644574","type":"dois","attributes":{"doi":"10.6084/m9.figshare.4644574","prefix":"10.6084","suffix":"m9.figshare.4644574","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 reaction between TBD, benzylalcohol initiator, and one molecule of alpha/beta-methoxy-2-deoxy-D-ribose cyclic carbonate, or of trimethylene carbonate (ring-opening polymerisation initiation step)"}],"publisher":"figshare","container":{},"publicationYear":2017,"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":"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)"},{"subject":"Organic Chemistry"}],"contributors":[],"dates":[{"date":"2017-02-12","dateType":"Created"},{"date":"2017-03-15","dateType":"Updated"},{"date":"2017","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[],"relatedItems":[],"sizes":["47123347 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:\u003cbr\u003e\u003cbr\u003ePolymers from sugars and CO2: ring-opening polymerisation and copolymerisation of cyclic carbonates derived from 2-deoxy-ᴅ-ribose\u003cbr\u003e\u003cbr\u003eDOI: 10.6084/m9.figshare.4644574\u003cbr\u003e\u003cbr\u003e\u003cbr\u003eAuthors:\u003cbr\u003e\u003cbr\u003eGeorgina L. Gregory,\u003csup\u003ea\u003c/sup\u003e Gabriele Kociok-Köhn\u003csup\u003ea\u003c/sup\u003e and Antoine Buchard\u003csup\u003ea,\u003c/sup\u003e*\u003csup\u003ea\u003c/sup\u003e Department of Chemistry, University of Bath, Bath BA2 7AY\u003cbr\u003e- DFT optimised 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, benzyl alcohol and 1 molecule of alpha or beta-methoxy-2-deoxy-D-ribose cyclic carbonate cyclic carbonate to account for the initiation step of ring-opening polymerisation.\u003cbr\u003e \u003cbr\u003e\u003cbr\u003eProtocols:\u003cbr\u003erwB97XD/6-311++G(d,p)/6-31+G(d)cpcm=dichloromethane/T=298.15K\u003cbr\u003e\u003cbr\u003e\u003cbr\u003eContent:\u003cbr\u003e\u003cbr\u003e- Gaussian09 rev D.01 output files\u003cbr\u003e- ROP_initiation.pdf, illustrating the calculations made and summarising the free enthalpies computed.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://figshare.com/articles/dataset/DFT_study_of_the_reaction_between_TBD_benzylalcohol_initiator_and_one_molecule_of_alpha_beta-methoxy-2-deoxy-D-ribose_cyclic_carbonate_or_of_trimethylene_carbonate_ring-opening_polymerisation_initiation_step_/4644574","contentUrl":null,"metadataVersion":2,"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":"2017-02-12T11:45:07.000Z","registered":"2017-02-12T11:45:07.000Z","published":"2017","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