American Chemical Society
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Are Halocarboranes Suitable for Substitution Reactions? The Case for 3-I-1,2-closo-C2B10H11:  Molecular Orbital Calculations, Aryldehalogenation Reactions, 11B NMR Interpretation of closo-Carboranes, and Molecular Structures of 1-Ph-3-Br-1,2-closo-C2B10H10 and 3-Ph-1,2-closo-C2B10H11

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journal contribution
posted on 2001-11-20, 00:00 authored by Clara Viñas, Gemma Barberà, Josep M. Oliva, Francesc Teixidor, Alan J. Welch, Georgina M. Rosair
In this paper, the chemistry of 3-X-1,2-closo-C2B10H11 (X = halogen) derivatives is extended. Molecular orbital and 11B and 13C NMR calculations on these species are presented. A qualitative interpretation of the 11B NMR spectra of closo o-carborane derivatives is also provided. The synthesis of 3-X-1-R-o-carborane (X = I, Br and R = Me, Ph) derivatives is reported, and aryldehalogenation at the B3 position is reported for the first time. The molecular and crystal structures of 1-phenyl-3-bromo-1,2-dicarba-closo-dodecaborane and 3-phenyl-1,2-dicarba-closo-dodecaborane are described.