Features of the electronic structure of ruthenium tetracarboxylates with axially coordinated nitric oxide (II)

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 nitri...

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Bibliographic Details
Published in:Journal of structural chemistry 2007-01, Vol.48 (1), p.28-36
Main Authors: Sizova, O. V., Skripnikov, L. V., Sokolov, A. Yu, Lyubimova, O. O.
Format: Article
Language:English
Subjects:
Chemical bonds
Electronic structure
Nitric oxide
Ruthenium
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Summary: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 dπAO Ru reorientation on bonding with NO molecules.
ISSN:0022-4766
1573-8779
DOI:10.1007/s10947-007-0005-0