Magneto-Structural Analysis of Iron(III) Keggin Polyoxometalates

Abstract

<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>