Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates

<div class="page" title="Page 1"> <div class="section"> <div class="layoutArea"> <div class="column"> <p> <span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">A computational study...

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Autores: Bandeira,Nuno, Sadeghi, Omid, Woods, Toby J., Zhang, Yuan-Zhu, Schnack, Jürgen, Dunbar, Kim, Nyman, May, Bo, Carles
Tipo de documento: artigo
Data de publicação:2017
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositório:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2072/305747
Acesso em linha:http://hdl.handle.net/2072/305747
https://doi.org/10.1021/acs.jpca.6b10763
Access Level:Acceso aberto
Palavra-chave:Keplerates
DFT
polyoxometalates
Magnetism
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oai_identifier_str oai:recercat.cat:2072/305747
network_acronym_str ES
network_name_str España
repository_id_str
dc.title.none.fl_str_mv Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
title Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
spellingShingle Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
Bandeira,Nuno
Keplerates
DFT
polyoxometalates
Magnetism
title_short Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
title_full Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
title_fullStr Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
title_full_unstemmed Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
title_sort Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
dc.creator.none.fl_str_mv Bandeira,Nuno
Sadeghi, Omid
Woods, Toby J.
Zhang, Yuan-Zhu
Schnack, Jürgen
Dunbar, Kim
Nyman, May
Bo, Carles
author Bandeira,Nuno
author_facet Bandeira,Nuno
Sadeghi, Omid
Woods, Toby J.
Zhang, Yuan-Zhu
Schnack, Jürgen
Dunbar, Kim
Nyman, May
Bo, Carles
author_role author
author2 Sadeghi, Omid
Woods, Toby J.
Zhang, Yuan-Zhu
Schnack, Jürgen
Dunbar, Kim
Nyman, May
Bo, Carles
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Keplerates
DFT
polyoxometalates
Magnetism
topic Keplerates
DFT
polyoxometalates
Magnetism
description <div class="page" title="Page 1"> <div class="section"> <div class="layoutArea"> <div class="column"> <p> <span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">A computational study and magnetic susceptibility measurements of three homonuclear Fe(III) Keggin structures are herein presented: the [FeO</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">4</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">@Fe</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">F</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">24</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">(</span><span style="font-size: 10.000000pt; font-family: 'AdvOTdd3b7348.I+03'">&mu;</span><span style="font-size: 10.000000pt; font-family: 'AdvOT8608a8d1+22'">&minus;</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">OCH</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">3</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">)</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">]</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: 4.000000pt">5</span><span style="font-size: 7.000000pt; font-family: 'AdvOT8608a8d1+22'; vertical-align: 4.000000pt">&minus; </span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">anion (</span><span style="font-size: 10.000000pt; font-family: 'AdvOT51c1769e'">1</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">), the [Bi</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">6</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">{FeO</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">4</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">@Fe</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">O</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">(OH)</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">}(</span><span style="font-size: 10.000000pt; font-family: 'AdvOTdd3b7348.I+03'">&mu;</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">-O</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">2</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">CCCl</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">3</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">)</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">]</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: 4.000000pt">+ </span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">cation (</span><span style="font-size: 10.000000pt; font-family: 'AdvOT51c1769e'">2</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">) and its polymorph [Bi</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">6</span></p>
publishDate 2017
dc.date.none.fl_str_mv 2017
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/2072/305747
https://doi.org/10.1021/acs.jpca.6b10763
url http://hdl.handle.net/2072/305747
https://doi.org/10.1021/acs.jpca.6b10763
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv MINECO
I+D+I Severo Ochoa Excellence Accreditation 2014–2018
J. Phys. Chem. A
CTQ2014-52824-R
SEV-2013-0319
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv RECERCAT (Dipòsit de la Recerca de Catalunya)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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spelling Magneto-Structural Analysis of Iron(III) Keggin PolyoxometalatesBandeira,NunoSadeghi, OmidWoods, Toby J.Zhang, Yuan-ZhuSchnack, JürgenDunbar, KimNyman, MayBo, CarlesKepleratesDFTpolyoxometalatesMagnetism<div class="page" title="Page 1"> <div class="section"> <div class="layoutArea"> <div class="column"> <p> <span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">A computational study and magnetic susceptibility measurements of three homonuclear Fe(III) Keggin structures are herein presented: the [FeO</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">4</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">@Fe</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">F</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">24</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">(</span><span style="font-size: 10.000000pt; font-family: 'AdvOTdd3b7348.I+03'">&mu;</span><span style="font-size: 10.000000pt; font-family: 'AdvOT8608a8d1+22'">&minus;</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">OCH</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">3</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">)</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">]</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: 4.000000pt">5</span><span style="font-size: 7.000000pt; font-family: 'AdvOT8608a8d1+22'; vertical-align: 4.000000pt">&minus; </span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">anion (</span><span style="font-size: 10.000000pt; font-family: 'AdvOT51c1769e'">1</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">), the [Bi</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">6</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">{FeO</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">4</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">@Fe</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">O</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">(OH)</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">}(</span><span style="font-size: 10.000000pt; font-family: 'AdvOTdd3b7348.I+03'">&mu;</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">-O</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">2</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">CCCl</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">3</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">)</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">12</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">]</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: 4.000000pt">+ </span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">cation (</span><span style="font-size: 10.000000pt; font-family: 'AdvOT51c1769e'">2</span><span style="font-size: 10.000000pt; font-family: 'AdvOT2e364b11'">) and its polymorph [Bi</span><span style="font-size: 7.000000pt; font-family: 'AdvOT2e364b11'; vertical-align: -2.000000pt">6</span></p>American Chemical Society2017info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/2072/305747https://doi.org/10.1021/acs.jpca.6b10763RECERCAT (Dipòsit de la Recerca de Catalunya)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésMINECOI+D+I Severo Ochoa Excellence Accreditation 2014–2018J. Phys. Chem. ACTQ2014-52824-RSEV-2013-0319info:eu-repo/semantics/openAccessoai:recercat.cat:2072/3057472026-05-29T05:05:01Z
score 15.811543

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