Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir)

<table class="table-group" id="tab4"><tr><td><table class="table"><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr class="thead"><td align="left" rowspan="2">Complexes</td><td align="center" colspan="2">Natural spin density</td></tr><tr class="thead"><td align="center">Metal</td><td align="center">Cmethylene</td></tr><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr><td align="left">1Co</td><td align="center">0.224</td><td align="center">0.434</td></tr><tr><td align="left">1Rh</td><td align="center">0.003</td><td align="center">0.829</td></tr><tr><td align="left">1Ir</td><td align="center">−0.004 </td><td align="center">0.747</td></tr><tr><td align="left">2TSCo</td><td align="center">0.174</td><td align="center">0.720</td></tr><tr><td align="left">2TSRh</td><td align="center">0.047</td><td align="center">0.812</td></tr><tr><td align="left">2TSIr</td><td align="center">0.053</td><td align="center">0.706</td></tr><tr><td align="left">3Co</td><td align="center">0.720</td><td align="center">0.032</td></tr><tr><td align="left">3Rh</td><td align="center">0.368</td><td align="center">0.048</td></tr><tr><td align="left">3Ir</td><td align="center">0.343</td><td align="center">0.031</td></tr><tr class="table-tr"><td colspan="3"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

Natural spin density for all complexes and transition states within this study.

Journal of Inorganic Chemistry

tab4

Table 4

Table 4: Computational Study on the Intramolecular Carbene-CO Coupling in M(CH2)(CO)3 Radicals (M = Co, Rh, Ir)