Simulation of nitrogen nuclear spin magnetization of liquid solved nitroxides

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dc.contributor.authorMarko, Andriycs
dc.contributor.authorSojka, Antoníncs
dc.contributor.authorLaguta, Oleksiics
dc.contributor.authorNeugebauer, Petrcs
dc.coverage.issue32cs
dc.coverage.volume23cs
dc.date.accessioned2021-12-06T06:55:42Z
dc.date.available2021-12-06T06:55:42Z
dc.date.issued2021-08-28cs
dc.description.abstractNitroxide radicals are widely used in electron paramagnetic resonance (EPR) applications. Nitroxides are stable organic radicals containing the N-O group with hyperfine coupled unpaired electron and nitrogen nuclear spins. In the past, much attention was devoted to studying nitroxide EPR spectra and electron spin magnetization evolution under various experimental conditions. However, the dynamics of nitrogen nuclear spin has not been investigated in detail so far. In this work, we performed quantitative prediction and simulation of nitrogen nuclear spin magnetization evolution in several magnetic resonance experiments. Our research was focused on fast rotating nitroxide radicals in liquid solutions. We used a general approach allowing us to compute electron and nitrogen nuclear spin magnetization from the same time-dependent spin density matrix obtained by solving the Liouville/von Neumann equation. We investigated the nitrogen nuclear spin dynamics subjected to various radiofrequency magnetic fields. Furthermore, we predicted a large dynamic nuclear polarization of nitrogen upon nitroxide irradiation with microwaves and analyzed its effect on the nitroxide EPR saturation factor.en
dc.formattextcs
dc.format.extent17310-17322cs
dc.format.mimetypeapplication/pdfcs
dc.identifier.citationPhysical Chemistry Chemical Physics. 2021, vol. 23, issue 32, p. 17310-17322.en
dc.identifier.doi10.1039/d0cp06071bcs
dc.identifier.issn1463-9084cs
dc.identifier.other173164cs
dc.identifier.urihttp://hdl.handle.net/11012/203059
dc.language.isoencs
dc.publisherRoyal Society of Chemistrycs
dc.relation.ispartofPhysical Chemistry Chemical Physicscs
dc.relation.urihttps://pubs.rsc.org/en/content/articlelanding/2021/CP/D0CP06071Bcs
dc.rightsCreative Commons Attribution 3.0 Unportedcs
dc.rights.accessopenAccesscs
dc.rights.sherpahttp://www.sherpa.ac.uk/romeo/issn/1463-9084/cs
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/cs
dc.subjectPARAMAGNETIC-RESONANCE-SPECTRAen
dc.subjectELECTRON DOUBLE-RESONANCEen
dc.subjectFREQUENCY-MODULATIONen
dc.subjectSATURATION RECOVERYen
dc.subjectLATTICE-RELAXATIONen
dc.subjectMOLECULAR-DYNAMICSen
dc.subjectEPR SPECTROSCOPYen
dc.subjectSTATE DNPen
dc.subjectPOLARIZATIONen
dc.subjectLINEWIDTHSen
dc.titleSimulation of nitrogen nuclear spin magnetization of liquid solved nitroxidesen
dc.type.driverarticleen
dc.type.statusPeer-revieweden
dc.type.versionpublishedVersionen
sync.item.dbidVAV-173164en
sync.item.dbtypeVAVen
sync.item.insts2021.12.09 20:53:57en
sync.item.modts2021.12.09 20:14:17en
thesis.grantorVysoké učení technické v Brně. Středoevropský technologický institut VUT. Magneto-Optická a THz Spektroskopiecs
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