Multifrequency electron paramagnetic resonance and theoretical studies of a Mn(II) (S=5/2) complex: The role of geometrical elements on the Zero Field Splitting parameters

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dc.contributor.authorTzima, T. D.en
dc.contributor.authorSioros, G.en
dc.contributor.authorDuboc, C.en
dc.contributor.authorKovala-Demertzi, D.en
dc.contributor.authorMelissas, V. S.en
dc.contributor.authorSanakis, Y.en
dc.date.accessioned2015-11-24T16:42:22Z
dc.date.available2015-11-24T16:42:22Z
dc.identifier.issn0277-5387-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/8540
dc.rightsDefault Licence-
dc.subjectmn(ii)en
dc.subjectelectron paramagnetic resonanceen
dc.subjectzero field splittingen
dc.subjectdensity-functional theoryen
dc.subjecttransition-metal-complexesen
dc.subjecthigh-frequency epren
dc.subjectmanganese(ii) complexen
dc.subjectspin interactionsen
dc.subjectwave-functionsen
dc.subjectapproximationen
dc.subjectbehavioren
dc.subjectenergyen
dc.subjectseriesen
dc.titleMultifrequency electron paramagnetic resonance and theoretical studies of a Mn(II) (S=5/2) complex: The role of geometrical elements on the Zero Field Splitting parametersen
heal.abstractThe Zero Field Splitting (ZFS) parameters of the mononuclear Mn(II) (S = 5/2) compound [Mn(Ac4Ph)(2)], where HAc4Ph stands for 4-phenyl-2-acetylpyridine thiosemicarbazone, are determined by dual mode X-band and high field/high frequency electron paramagnetic resonance spectroscopy. Density functional theory (DFT) calculations reproduce both the sign and absolute value of the axial parameter D of the ZFS tensor, whose distribution is quantitatively correlated to distribution on geometrical elements of the complex. (C) 2009 Elsevier Ltd. All rights reserved.en
heal.accesscampus-
heal.fullTextAvailabilityTRUE-
heal.identifier.primaryDOI 10.1016/j.poly.2009.07.004-
heal.identifier.secondary<Go to ISI>://000271144200014-
heal.identifier.secondaryhttp://ac.els-cdn.com/S0277538709004689/1-s2.0-S0277538709004689-main.pdf?_tid=a9f21eb8-3581-11e3-84a9-00000aab0f6c&acdnat=1381831857_c384fad461324f04c0ba5b23642d1b63-
heal.journalNamePolyhedronen
heal.journalTypepeer reviewed-
heal.languageen-
heal.publicationDate2009-
heal.publisherElsevieren
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.typejournalArticle-
heal.type.elΆρθρο Περιοδικούel
heal.type.enJournal articleen

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