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- Title
An investigation of the electron density of a Jahn-Teller-distorted Cr<sup>II</sup> cation: the crystal structure and charge density of hexakis(acetonitrile-κ N)chromium(II) bis(tetraphenylborate) acetonitrile disolvate.
- Authors
Thangavel, Arumugam; Wieliczko, Marika; Scarborough, Christopher; Dittrich, Birger; Bacsa, John
- Abstract
In the crystal structure of the title homoleptic CrII complex, [Cr(CH3CN)6](C24H20B)2·CH3CN, the [Cr(CH3CN)6]2+ cation is a high-spin d4 complex with strong static, rather than dynamic, Jahn-Teller distortion. The electron density of the cation was determined by single-crystal X-ray refinements using aspherical structure factors from wavefunction calculations. The detailed picture of the electronic density allowed us to assess the extent and directionality of the Jahn-Teller distortion of the CrII cation away from idealized octahedral symmetry. The topological analysis of the aspherical d-electron density about the CrII cation showed that there are significant valence charge concentrations along the axial Cr-N axes. Likewise, there were significant valence charge depletions about the CrII cation along the equatorial Cr-N bonds. These charge concentrations are in accordance with a Jahn-Teller-distorted six-coordinate complex.
- Subjects
ELECTRON density; JAHN-Teller transitions; CRYSTAL structure
- Publication
Acta Crystallographica Section C: Structural Chemistry, 2015, Vol 71, Issue 11, p936
- ISSN
2053-2296
- Publication type
Article
- DOI
10.1107/S2053229615015739