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Theoretical study of the bent U(η8-C8H8)2(CN)- complex

Abstract : The ground-state electronic structure of the cyanido complex [U(η8-C8H8)2(CN)]− as well as the thermodynamic properties and infrared spectrum are investigated using density functional theory including scalar relativistic effects. The complex is compared with the well-known uranocene U(η8-C8H8)2. Despite the broken symmetry, the gain in electrostatic interaction and a significant uranium-CN− orbital interaction is sufficient to stabilize the bent CN− complex with respect to uranocene. The formation of the CN− complex is exothermic justifying the recently experimentally reported compound.. © 2011 Springer-Verlag.
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Submitted on : Monday, December 2, 2013 - 9:28:57 PM
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Carine Clavaguéra, Jean-Pierre Dognon. Theoretical study of the bent U(η8-C8H8)2(CN)- complex. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2011, 129 (3-5), pp.447-452. ⟨10.1007/s00214-010-0879-3⟩. ⟨hal-00904591⟩

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