Electronic, magnetic, and spectroscopic properties of binuclear diruthenium tetracarboxylates: A theoretical and experimental study
The electronic structure of binuclear diruthenium tetracarboxylates, in both the divalent Ru2II,II(O2CR)4 and the mixed-valent Ru2II,III(O2CR)4X (X = anion) states is studied by means of ZINDO/S-MRCI and DFT calculations. Both methods predict a (π*)2(δ*)2 ground-state configuration for the divalent...
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| Autores principales: | , , , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00201669_v38_n13_p3030_Estiu |
| Aporte de: |
| Sumario: | The electronic structure of binuclear diruthenium tetracarboxylates, in both the divalent Ru2II,II(O2CR)4 and the mixed-valent Ru2II,III(O2CR)4X (X = anion) states is studied by means of ZINDO/S-MRCI and DFT calculations. Both methods predict a (π*)2(δ*)2 ground-state configuration for the divalent species, contrary to the (π*)3(δ*)1 previously predicted by SCF-Xα calculations, but in agreement with magnetic measurements that show a strong Zero Field Splitting. © 1999 American Chemical Society. |
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