Features of the electronic structure of ruthenium tetracarboxylates with axially coordinated nitric oxide (II) |
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| Authors: | O V Sizova L V Skripnikov A Yu Sokolov O O Lyubimova |
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| Institution: | (1) St.Petersburg State University, St.Petersburg |
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| Abstract: | The electronic structure of Ru2(μ-O2CR)4, Ru2(μ-O2CR)4(L)2 and Ru2(μ-O2CR)4(NO)2 (R = H, CH3, CF3; L = H2O, THF) ruthenium tetracarboxylates is analyzed on the basis of calculations by the density functional method with full geometry optimization. It is concluded that the axial coordination of nitric oxide (II) to Ru2(μ-O2CR)4 is accompanied by destruction of the metal-metal π-bond with d πAO Ru reorientation on bonding with NO molecules. |
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| Keywords: | density functional theory tetracarboxylates ruthenium nitric oxide (II) |
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