5 years ago

Paramagnetism in Metallacarboranes: The Polyhedral Chromadicarbaborane Systems

Paramagnetism in Metallacarboranes: The Polyhedral Chromadicarbaborane Systems
Alexandru Lupan, Szabolcs Jákó, R. Bruce King, Attila-Zsolt Kun
The lowest-energy CpCrC2Bn−3Hn−1 (8 ≤ n ≤ 12) structures are quartet spin-state structures exhibiting most spherical closo deltahedral geometries with the carbon atoms at degree 4 vertices. Higher-energy doublet structures are found exhibiting isocloso deltahedral geometries thereby providing a degree 6 vertex for the chromium atom. Structures with the maximum number of Cr−C edges are energetically preferred.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b01422

DOI: 10.1021/acs.inorgchem.7b01422

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