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dc.contributor.authorTrubetskaya, Anna
dc.contributor.authorLarsen Andersen, Mogens
dc.contributor.authorTalbro Barsberg, Søren
dc.date.accessioned2018-08-01T08:23:18Z
dc.date.issued2018-06-28
dc.identifier.citationTrubetskaya, Anna, Larsen Andersen, Mogens, & Talbro Barsberg, Søren. The Nature of Stable Char Radicals: An ESR and DFT Study of Structural and Hydrogen Bonding Requirements. ChemPlusChem, 0(0). doi: doi:10.1002/cplu.201800284en_IE
dc.identifier.issn2192-6506
dc.identifier.urihttp://hdl.handle.net/10379/7452
dc.description.abstractPyrolysis is a promising way to convert biomass into fuels and chemicals. This reaction is complex and inevitably involves a cascade of radical reactions that lead to char formation, in which some radicals become trapped and stabilized. Their nature is difficult to characterize, and in this respect computational chemistry can be a strong supplementary tool to electron spin resonance spectroscopy and other experimental methods. Here biomass char radicals and oxidation reactivity are studied experimentally, and density functional theory is used to predict the thermodynamic stability and g‐values of carbon‐ and oxygen‐centered radicals of polyaromatic char models including defect structures. Hydroxylated and especially certain dihydroxylated structures provide exceptional stabilization of oxygen‐centered radicals. Hydrogen bonding plays a crucial role, and it is proposed that hydrogen atom transfer couples radical localizations. This is a new proposal on the structural requirements for stabilization of char radicals, which impacts our understanding of pyrolysis mechanisms and char reactivity.en_IE
dc.description.sponsorshipWe gratefully acknowledge financial support from the KempeFoundation, Carl-Fredrik von Horns, Bjçrn Wahlstrçms, and Jern-kontoret Stiftelsen.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherWileyen_IE
dc.relation.ispartofChemPlusChemen
dc.subjectBiomassen_IE
dc.subjectDensity functional calculationsen_IE
dc.subjectFree radicalsen_IE
dc.subjectg-valueen_IE
dc.subjectPyrolysisen_IE
dc.titleThe nature of stable char radicals: An ESR and DFT study of structural and hydrogen bonding requirementsen_IE
dc.typeArticleen_IE
dc.date.updated2018-07-30T22:50:52Z
dc.identifier.doi10.1002/cplu.201800284
dc.local.publishedsourcehttps://doi.org/10.1002/cplu.201800284en_IE
dc.description.peer-reviewedNot peer reviewed
dc.description.embargo2019-06-28
dc.internal.rssid14713924
dc.local.contactAnna Trubetskaya, -. - Email: anna.trubetskaya@nuigalway.ie
dc.local.copyrightcheckedYes
dc.local.versionPUBLISHED
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