{"data":{"id":"10.6084/m9.figshare.4309487","type":"dois","attributes":{"doi":"10.6084/m9.figshare.4309487","prefix":"10.6084","suffix":"m9.figshare.4309487","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 thymidine or xylose-derived cyclic carbonates and methanol or iso-propanol"}],"publisher":"figshare","container":{},"publicationYear":2017,"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":"2016-12-12","dateType":"Created"},{"date":"2017-02-13","dateType":"Updated"},{"date":"2017","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[],"relatedItems":[],"sizes":["12698199 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\u003eCO\u003csub\u003e2\u003c/sub\u003e-driven stereochemical inversion of sugars to create thymidine-based polycarbonates by ring-opening polymerisation\u003cbr\u003e\u003cbr\u003eDOI: 10.6084/m9.figshare.4309487\u003cbr\u003e\u003cbr\u003e\u003cbr\u003eAuthors:\u003cbr\u003e\u003cbr\u003e Georgina L. Gregory,\u003csup\u003ea\u003c/sup\u003e Elizabeth M. Hierons,\u003csup\u003ea\u003c/sup\u003e Gabriele Kociok-Köhn,\u003csup\u003ea\u003c/sup\u003e Ram Sharma\u003csup\u003eb\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 \u003csup\u003eb\u003c/sup\u003e Department of Chemical Engineering, University of Bath, Bath BA2 7AY \u003cbr\u003eDFT study: - DFT optimised geometries and computed free enthalpies were used to calculate the thermodynamics of the ring-opening of N-methylthymidine cyclic carbonates trans-\u003cb\u003e1\u003c/b\u003e or cis-\u003cb\u003e1\u003c/b\u003e, or N-benzoylthymidine cyclic carbonate cis-\u003cb\u003e1-\u003c/b\u003eBz, or ᴅ-xylose-based cyclic carbonate IPXTC \u003cb\u003e\u003csub\u003e \u003c/sub\u003e\u003c/b\u003e(from Shen et al., Macromolecules 1999, 32, 2799 - 280), by methanol or iso-propanol, to evaluate the thermodynamics of ROP and the regioselectivity of the reactions. \u003cb\u003e\u003csub\u003e\u003cbr\u003e\u003cbr\u003e\u003c/sub\u003e\u003c/b\u003e Protocol: \u003cbr\u003erwB97XD/6-311+G(2d,p)/cpcm=dichloromethane/T=298.15K Content: - Gaussian09 rev D.01 output files- Thermodynamics_ROP.pdf, illustrating the calculations made and summarising the 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_thymidine_or_xylose-derived_cyclic_carbonates_and_methanol_or_iso-propanol/4309487","contentUrl":null,"metadataVersion":3,"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,"citati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