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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F14%3A33152644%21RIV15-MSM-15310___
rdf:type
n17:Vysledek skos:Concept
rdfs:seeAlso
http://pubs.rsc.org/en/content/articlepdf/2014/dt/c4dt00020j
dcterms: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.
dcterms: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](-)
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](-)
skos:notation
RIV/61989592:15310/14:33152644!RIV15-MSM-15310___
n3:aktivita
n4:P
n3:aktivity
P(ED2.1.00/03.0058)
n3:cisloPeriodika
29
n3:dodaniDat
n14:2015
n3:domaciTvurceVysledku
n15:6407226 n15:2321459
n3:druhVysledku
n5:J
n3:duvernostUdaju
n11:S
n3:entitaPredkladatele
n13:predkladatel
n3:idSjednocenehoVysledku
12298
n3:idVysledku
RIV/61989592:15310/14:33152644
n3:jazykVysledku
n18:eng
n3:klicovaSlova
spectra; resonance; localization; proteins; mossbauer; systems; complexes; vibronic model; electron delocalization; magnetic-properties
n3:klicoveSlovo
n6:electron%20delocalization n6:spectra n6:systems n6:resonance n6:mossbauer n6:localization n6:complexes n6:proteins n6:vibronic%20model n6:magnetic-properties
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[DDF1B6EB249B]
n3:nazevZdroje
Dalton Transactions (print)
n3:obor
n9:CA
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
12
n3:projekt
n10:ED2.1.00%2F03.0058
n3:rokUplatneniVysledku
n14:2014
n3:svazekPeriodika
43
n3:tvurceVysledku
Govor, Evgen V Herchel, Radovan Trávníček, Zdeněk Raptis, Raphael G Singleton, John Krzystek, Jurek Zueva, Ekaterina M Sanakis, Yiannis Borshch, Serguei A Sameera, W M C Mcgrady, John E Mcdonald, Ross
n3:wos
000339306400021
s:issn
1477-9226
s:numberOfPages
8
n16:doi
10.1039/c4dt00020j
n20:organizacniJednotka
15310