Geometries of 11‐Vertex Carborane Monoanion Radicals with 2n+3 Skeletal Electron Counts. Issue 38 (5th July 2017)

• Record Type: Journal Article
• Authors: Patel, Natasha C. D.; Oliva‐Enrich, Josep M.; Fox, Mark A.
• Other Names: Bregadze Vladimir I. guestEditor.; Xie Zuowei guestEditor.
• Is Part Of: European journal of inorganic chemistry. Issue 38/39(2017)
• Page Start: 4568
• Page End: 4574
• Publication Date: 2017-07-05
• Subjects: Carboranes -- Skeletal electrons -- Cluster compounds -- Cyclic voltammetry -- Electron paramagnetic resonance; Chemistry, Inorganic -- Periodicals; Organometallic chemistry -- Periodicals; Bioinorganic chemistry -- Periodicals; Solid state chemistry -- Periodicals; 546
• DOI: 10.1002/ejic.201700419
• Languages: English
• ISSNs: 1434-1948

Abstract

Abstract : While geometries of 12‐ and 13‐vertex dicarbaborane (carborane) radicals with rare 2 n +3 skeletal electrons (SEs) have been determined elsewhere, the geometries of the 11‐vertex dicarbaborane monoanion radicals with 2 n +3 SEs are established here for the first time by computations in agreement with observed electrochemical and electron paramagnetic resonance (EPR) spectroscopy data. Abstract : Very good agreements are found between observed and simulated electron paramagnetic resonance (EPR) spectra for 11‐ and 12‐vertex dicarbaborane radical monoanions with 2 n +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.