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| - Electronic Structure of[U2(μ2-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2]
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| - Density functional calculations on the model compound [U2(μ2-N2)(η5-C5H5)2(η8-C8H6)2]support the formulation of the recently characterized dinitrogen complex [U2(μ2-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2] as containing two U(IV) f2 centers bridged by a N22- ligand. TheN−N distance found experimentally (1.232 Å) can be modeled only in a geometry optimizationby a non-aufbau occupation of the orbitals. Though both N2 πg orbitals overlap significantlywith U 5f orbitals, only the more stable of the two is occupied in the optimum calculation.
- Calculations on the model compound [U2(μ2-N2)(η5-C5H5)2(η8-C8H6)2] support the formulation of the recently characterized dinitrogen complex [U2(μ2-N2)(η5-C5Me5)2(η8-C8H4(SiPri3)2)2] as containing two U(IV) f2 centers bridged by a N22- ligand. Significant covalent interaction is found between a πg orbital of the bridging N22- ligand and the U atoms.
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