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An investigation of the electron density of a Jahn–Teller‐distorted Cr II cation: the crystal structure and charge density of hexakis(acetonitrile‐κ N )chromium(II) bis(tetraphenylborate) acetonitrile disolvate
Author(s) -
Thangavel Arumugam,
Wieliczko Marika,
Scarborough Christopher,
Dittrich Birger,
Bacsa John
Publication year - 2015
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229615015739
Subject(s) - jahn–teller effect , chemistry , homoleptic , tetraphenylborate , valence (chemistry) , crystallography , octahedron , crystal structure , charge density , valence electron , chromium , density functional theory , electron density , crystal (programming language) , electron , computational chemistry , ion , metal , physics , programming language , organic chemistry , quantum mechanics , computer science
In the crystal structure of the title homoleptic Cr II complex, [Cr(CH 3 CN) 6 ](C 24 H 20 B) 2 ·CH 3 CN, the [Cr(CH 3 CN) 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.