About: Double exchange in a mixed-valent octanuclear iron cluster, [Fe-8(mu(4)-O)(4)(mu-4-Cl-pz)(12)Cl-4](-)

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About: Double exchange in a mixed-valent octanuclear iron cluster, [Fe-8(mu(4)-O)(4)(mu-4-Cl-pz)(12)Cl-4](-) Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://pubs.rsc.org/en/content/articlepdf/2014/dt/c4dt00020j
Description	A combination of SQUID and pulsed high-field magnetometry is used to probe the nature of mixed valency in an (FeFe7III)-Fe-II cluster. DFT-computed spin Hamiltonian parameters suggest that antiferromagnetic coupling dominates, and that electron transfer both between the four irons of the cubane core (t(1)) and between a cubane and three neighboring irons (t(2)) is significant. Simulations using the computed parameters are able to reproduce the key features of the measured effective magnetic moment, mu(eff)(T), over the 2 { T { 300 K temperature range. In contrast, the field dependence of the molar magnetization, M-mol, measured at 0.4 K is inconsistent with substantial electron transfer: only values of t(2) similar to 0 place the separation between ground and first excited states in the region indicated by experiment. The apparent quenching of the cubane-outer electron transfer at very low temperatures indicates that vibronic coupling generates one or more shallow minima on the adiabatic potential energy surfaces that serve to trap the itinerant electron in the cubane core. A combination of SQUID and pulsed high-field magnetometry is used to probe the nature of mixed valency in an (FeFe7III)-Fe-II cluster. DFT-computed spin Hamiltonian parameters suggest that antiferromagnetic coupling dominates, and that electron transfer both between the four irons of the cubane core (t(1)) and between a cubane and three neighboring irons (t(2)) is significant. Simulations using the computed parameters are able to reproduce the key features of the measured effective magnetic moment, mu(eff)(T), over the 2 { T { 300 K temperature range. In contrast, the field dependence of the molar magnetization, M-mol, measured at 0.4 K is inconsistent with substantial electron transfer: only values of t(2) similar to 0 place the separation between ground and first excited states in the region indicated by experiment. The apparent quenching of the cubane-outer electron transfer at very low temperatures indicates that vibronic coupling generates one or more shallow minima on the adiabatic potential energy surfaces that serve to trap the itinerant electron in the cubane core. (en)
Title	Double exchange in a mixed-valent octanuclear iron cluster, [Fe-8(mu(4)-O)(4)(mu-4-Cl-pz)(12)Cl-4](-) Double exchange in a mixed-valent octanuclear iron cluster, [Fe-8(mu(4)-O)(4)(mu-4-Cl-pz)(12)Cl-4](-) (en)
skos:prefLabel	Double exchange in a mixed-valent octanuclear iron cluster, [Fe-8(mu(4)-O)(4)(mu-4-Cl-pz)(12)Cl-4](-) Double exchange in a mixed-valent octanuclear iron cluster, [Fe-8(mu(4)-O)(4)(mu-4-Cl-pz)(12)Cl-4](-) (en)
skos:notation	RIV/61989592:15310/14:33152644!RIV15-MSM-15310___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058)
http://linked.open...iv/cisloPeriodika	29
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Trávníček, Zdeněk Herchel, Radovan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	12298
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/14:33152644
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	spectra; resonance; localization; proteins; mossbauer; systems; complexes; vibronic model; electron delocalization; magnetic-properties (en)
http://linked.open.../riv/klicoveSlovo	mossbauer vibronic model magnetic-properties complexes systems localization proteins resonance spectra electron delocalization
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[DDF1B6EB249B]
http://linked.open...i/riv/nazevZdroje	Dalton Transactions (print)
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	12 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	43
http://linked.open...iv/tvurceVysledku	Herchel, Radovan Trávníček, Zdeněk Sanakis, Yiannis Borshch, Serguei A Govor, Evgen V Krzystek, Jurek Mcdonald, Ross Mcgrady, John E Raptis, Raphael G Sameera, W M C Singleton, John Zueva, Ekaterina M
http://linked.open...ain/vavai/riv/wos	000339306400021
issn	1477-9226
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/c4dt00020j
http://localhost/t...ganizacniJednotka	15310

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