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Theoretical Chemistry Accounts

, Volume 129, Issue 3–5, pp 447–452 | Cite as

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

  • Carine ClavaguéraEmail author
  • Jean-Pierre Dognon
Regular Article

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.

Keywords

Actinide chemistry Uranium Metallocenes Density functional calculations 

Notes

Acknowledgments

We would like to thank Dr. Michel Ephritikhine for fruitful discussions and a careful reading of the manuscript.This work was granted access to the HPC resources of [CCRT/CINES/IDRIS] under the allocation i2010086146 made by GENCI (Grand Equipement National de Calcul Intensif).

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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  1. 1.Laboratoire des Mécanismes Réactionnels, Département de Chimie, Ecole Polytechnique, CNRSPalaiseau CedexFrance
  2. 2.CEA/SACLAY, UMR 3299 CEA/CNRS SIS2M, Laboratoire de chimie de coordination des éléments fGif-sur-YvetteFrance

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