Acta Crystallographica Section B

Structural Science

Volume 61, Part 4 (August 2005)

research papers

Acta Cryst. (2005). B61, 418-428 [ doi:10.1107/S0108768105014114 ]

Atomic interactions in ethylenebis(1-indenyl)zirconium dichloride as derived by experimental electron density analysis

A. I. Stash, K. Tanaka, K. Shiozawa, H. Makino and V. G. Tsirelson

Abstract: A topological analysis of the experimental electron density in racemic ethylenebis(1-indenyl)zirconium dichloride, C₂₀H₁₆Cl₂Zr, measured at 100 (1) K, has been performed. The atomic charges calculated by the numerical integration of the electron density over the zero-flux atomic basins demonstrate the charge transfer of 2.25 e from the Zr atom to the two indenyl ligands (0.19 e to each) and two Cl atoms (0.93 e to each). All the atomic interactions were quantitatively characterized in terms of the electron density and the electronic energy-density features at the bond critical points. The Zr-C2 bond paths significantly curved towards the C1-C2 bond were found; no other bond paths connecting the Zr atom and indenyl ligand were located. At the same time, the [pi] -electrons of the C1-C2 bond are significantly involved in the metal-ligand interaction. The electron density features indicate that the indenyl coordination can be approximately described as [eta] ¹ with slippage towards [eta] ². The `ligand-opposed' charge concentrations around the Zr atom were revealed using the Laplacian of the electron density and the one-particle potential; they were linked to the orbital representations. Bonds in the indenyl ligand were characterized using the Cioslowski-Mixon bond-order indices calculated directly from the experimental electron density.

Keywords: atomic interactions; electron density analysis; topology; charge transfer.


	Portable Document Format (PDF) file (194.2 kbytes) Atomic coordinates, data from multipole refinement and electron density figures

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