2026-04-14T08:27:12Zhttps://recercat.cat/oai/requestoai:recercat.cat:2072/3057472026-01-15T14:12:37Zcom_2072_300912com_2072_4427col_2072_301309
Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates
Bandeira,Nuno
Sadeghi, Omid
Woods, Toby J.
Zhang, Yuan-Zhu
Schnack, Jürgen
Dunbar, Kim
Nyman, May
Bo, Carles
Keplerates
DFT
polyoxometalates
Magnetism
<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'">μ</span><span style="font-size: 10.000000pt; font-family: 'AdvOT8608a8d1+22'">−</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">− </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'">μ</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>
2017
info:eu-repo/semantics/article
http://hdl.handle.net/2072/305747
https://doi.org/10.1021/acs.jpca.6b10763
eng
MINECO
I+D+I Severo Ochoa Excellence Accreditation 2014–2018
J. Phys. Chem. A
CTQ2014-52824-R
SEV-2013-0319
info:eu-repo/semantics/openAccess
application/pdf
American Chemical Society
RECERCAT (Dipòsit de la Recerca de Catalunya)