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>Synthesis, extended Hückel molecular orbital calculations, and X-ray diffraction structure of the pentamethylcyclopentadienylruthenium complex Cp*Ru(NO)(2,3-quinoxalinediolate)
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Synthesis, extended Hückel molecular orbital calculations, and X-ray diffraction structure of the pentamethylcyclopentadienylruthenium complex Cp*Ru(NO)(2,3-quinoxalinediolate)
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机译：Synthesis, extended Hückel molecular orbital calculations, and X-ray diffraction structure of the pentamethylcyclopentadienylruthenium complex Cp*Ru(NO)(2,3-quinoxalinediolate)
The reaction between Cp*Ru(NO)Cl2and the heterocyclic compound 2,3-quinoxalinediol in the presence of methanolic KOH leads to the formation of the new piano-stool compound Cp*Ru(NO)(2,3-quinoxalinediolate) (1). Product isolation and characterization by solution spectroscopic methods (1H and13C NMR and IR) are described. The solid-state structure of Cp*Ru(NO)(2,3-quinoxalinediolate) confirms the replacement of each chloride ligand in Cp*Ru(NO)Cl2by an oxygen group of the 2,3-quinoxalinediol ligand. Cp*Ru(NO)(2,3-quinoxalinediolate) crystallizes in the orthorhombic space group Pbca, a=14.846(1) Å,b=12.718(1) Å,c=18.255(2) Å,V=3446.7(5) Å3,Z=8,dcalc=1.643 g·cm−3;R=0.0364,Rw=0.0393 for 1245 observed reflections withI>3σ(I). The observed Ru−N−O bond angle of 156.3(7)° in the X-ray structure of1confirms the nonlinear nature of the nitrosyl linkage. This bend in the nitrosyl moiety away from the quinoxalinediolate ligand presumably results from solid-state packing forces and does not derive from electronic interactions, on the basis of extended Hückel molecular orbital calculations. The MO properties of1are compared with other Cp*Ru(NO)-substituted complexes previously synthesized in these
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