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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.
https://hal-polytechnique.archives-ouvertes.fr/hal-00904591
Contributor : Denis Roura <>
Submitted on : Monday, December 2, 2013 - 9:28:57 PM
Last modification on : Monday, November 16, 2020 - 8:58:04 PM
Contributor : Denis Roura <>
Submitted on : Monday, December 2, 2013 - 9:28:57 PM
Last modification on : Monday, November 16, 2020 - 8:58:04 PM
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