%0 Journal Article %T Theoretical study of the bent U(η8-C8H8)2(CN)- complex %+ Laboratoire des mécanismes réactionnels (DCMR) %+ Lab Chim Coordinat Elements F %A Clavaguéra, Carine %A Dognon, Jean-Pierre %< avec comité de lecture %@ 1432-881X %J Theoretical Chemistry Accounts: Theory, Computation, and Modeling %I Springer Verlag %V 129 %N 3-5 %P 447-452 %8 2011 %D 2011 %R 10.1007/s00214-010-0879-3Journal articles %X 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. %G English %L hal-00904591 %U https://polytechnique.hal.science/hal-00904591 %~ X %~ CNRS %~ X-DCMR %~ X-DEP %~ X-DEP-CHIM %~ INC-CNRS %~ TEST2-HALCNRS