Cyclic Carbonate Formation from Epoxides and CO2 Catalyzed by Sustainable Alkali Halide-Glycol Complexes: A DFT Study to Elucidate Reaction Mechanism and Catalytic Activity

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dc.contributor.authorButera, Valeriacs
dc.contributor.authorDetz, Hermanncs
dc.coverage.issue29cs
dc.coverage.volume5cs
dc.date.accessioned2021-10-30T14:54:29Z
dc.date.available2021-10-30T14:54:29Z
dc.date.issued2020-07-28cs
dc.description.abstractWe provide a comprehensive DFT investigation of the mechanistic details of CO2 fixation into styrene oxide to form styrene carbonate, catalyzed by potassium iodide-tetraethylene glycol complex. A detailed view on the intermediate steps of the overall reaction clarifies the role of hydroxyl substances as co-catalysts for the alkali halide-catalyzed cycloaddition. The increase of iodide nucleophilicity in presence of tetraethylene glycol is examined and rationalized by NBO and Hirshfeld charge analysis, and bond distances. We explore how different alkali metal salts and glycols affect the catalytic performance. Our results provide important hints on the synthesis of cyclic carbonates from CO2 and epoxides promoted by alkali halides and glycol complexes, allowing the development of more efficient catalysts.en
dc.formattextcs
dc.format.extent18064-18072cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationACS OMEGA. 2020, vol. 5, issue 29, p. 18064-18072.en
dc.identifier.doi10.1021/acsomega.0c01572cs
dc.identifier.issn2470-1343cs
dc.identifier.other165574cs
dc.identifier.urihttp://hdl.handle.net/11012/201800
dc.language.isoencs
dc.publisherAMER CHEMICAL SOCcs
dc.relation.ispartofACS OMEGAcs
dc.relation.urihttps://pubs.acs.org/doi/abs/10.1021/acsomega.0c01572cs
dc.rights(C) AMER CHEMICAL SOCcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/2470-1343/cs
dc.subjectDENSITY-FUNCTIONAL THERMOCHEMISTRYen
dc.subjectORGANIC CARBONATESen
dc.subjectIONIC LIQUIDSen
dc.subjectINTERMOLECULAR INTERACTIONSen
dc.subjectPROPYLENE-OXIDEen
dc.subjectDIOXIDEen
dc.subjectCYCLOADDITIONen
dc.subjectFIXATIONen
dc.subjectPOLY(OXYETHYLENE)en
dc.subjectTRANSFORMATIONen
dc.titleCyclic Carbonate Formation from Epoxides and CO2 Catalyzed by Sustainable Alkali Halide-Glycol Complexes: A DFT Study to Elucidate Reaction Mechanism and Catalytic Activityen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-165574en
sync.item.dbtypeVAVen
sync.item.insts2021.10.30 16:54:29en
sync.item.modts2021.10.30 16:12:27en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Epitaxní materiály a nanostrukturycs
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Epitaxní materiály a nanostruktury