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

• Published in: Acta crystallographica. Section B, Structural science Structural science, 2005-08, Vol.61 (4), p.418-428
• Main Authors: Stash, Adam I., Tanaka, Kiyoaki, Shiozawa, Kazunari, Makino, Hitoshi, Tsirelson, Vladimir G.
• Format: Article
• Language: English
• Subjects: Analysis; atomic interactions; Atoms & subatomic particles; charge transfer; Chemical bonds; Chemical compounds; electron density analysis; Electrons; topology
• ISSN: 0108-7681; 2052-5192; 1600-5740; 2052-5206
• DOI: 10.1107/S0108768105014114

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 π‐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 η1 with slippage towards η2. 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.