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

C. Viñas, G. Barberà, J. M. Oliva, F. Teixidor, A. J. Welch, G. M. Rosair

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Abstract

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.

Original languageEnglish
Pages (from-to)6555-6562
Number of pages8
JournalInorganic Chemistry
Volume40
Issue number26
DOIs
Publication statusPublished - 17 Dec 2001

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