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.