3 years ago

Geometries of 11-Vertex Carborane Monoanion Radicals with 2n+3 Skeletal Electron Counts

Geometries of 11-Vertex Carborane Monoanion Radicals with 2n+3 Skeletal Electron Counts
Josep M. Oliva-Enrich, Mark A. Fox, Natasha C. D. Patel
While geometries of 12- and 13-vertex dicarbaborane (carborane) radicals with rare 2n+3 skeletal electrons (SEs) have been determined elsewhere, the geometries of the 11-vertex dicarbaborane monoanion radicals with 2n+3 SEs are established here for the first time by computations in agreement with observed electrochemical and electron paramagnetic resonance (EPR) spectroscopy data.Very good agreements are found between observed and simulated electron paramagnetic resonance (EPR) spectra for 11- and 12-vertex dicarbaborane radical monoanions with 2n+3 skeletal electrons (SEs). The unpaired electron is located at the cluster boron atoms for the 11-vertex clusters but at the cluster carbon atoms for the 12-vertex ones.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/ejic.201700419

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