An investigation of the electron density of a Jahn-Teller-distorted Cr-II cation: the crystal structure and charge density of hexakis(acetonitrile-kappa N)chromium(II) bis(tetraphenylborate) acetonitrile disolvate

作者：Thangavel Arumugam; Wieliczko Marika; Scarborough Christopher; Dittrich Birger; Bacsa John^*

来源：Acta Crystallographica Section C-Structural Chemistry, 2015, 71(11): 936-U30.

DOI：10.1107/S2053229615015739

• electron density
• charge density
• multipole refinement
• chromium(II) complexes
• tetraphenylborate
• crystal structure
• computational chemistry
• aspherical-atom modeling
• static Jahn-Teller distortion

In the crystal structure of the title homoleptic Cr-II complex, [Cr(CH3CN)(6)](C24H20B)(2+) CH3CN, the [Cr(CH3CN) 6] 2+ cation is a high-spin d 4 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 Cr-II cation away from idealized octahedral symmetry. The topological analysis of the aspherical d-electron density about the Cr-II cation showed that there are significant valence charge concentrations along the axial Cr-N axes. Likewise, there were significant valence charge depletions about the Cr-II cation along the equatorial Cr-N bonds. These charge concentrations are in accordance with a Jahn-Teller-distorted six-coordinate complex.

• 出版日期2015-11