Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods

<table>Computational structure of [Cu<sub>2</sub>(Sae)<sub>2</sub>(<svg height="15.25" id="M23" style="vertical-align:-3.27605pt" version="1.1" viewbox="0 0 19.475 15.25" width="19.475" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.112)"><path d="M729 650v-28q-62 -5 -76 -19.5t-14 -75.5v-404q0 -62 13.5 -76t75.5 -19v-28h-268v28q65 5 79.5 19t14.5 76v199h-341v-199q0 -62 14 -76t76 -19v-28h-263v28q61 5 74.5 19t13.5 76v404q0 62 -14 76t-76 19v28h259v-28q-58 -5 -71 -19t-13 -76v-162h341v162
q0 61 -13.5 75.5t-72.5 19.5v28h261z" id="x48"></path></g>
<g transform="matrix(.012,-0,0,-.012,13.087,15.187)"><path d="M412 140l28 -9q0 -2 -35 -131h-373v23q112 112 161 170q59 70 92 127t33 115q0 63 -31 98t-86 35q-75 0 -137 -93l-22 20l57 81q55 59 135 59q69 0 118.5 -46.5t49.5 -122.5q0 -62 -29.5 -114t-102.5 -130l-141 -149h186q42 0 58.5 10.5t38.5 56.5z" id="x32"></path></g>
</svg>O)<sub>2</sub>].</table>

Advances in Physical Chemistry

fig9

Figure 9

Figure 9: Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods 