title: Are halocarboranes suitable for substitution reactions? The case for 3-I-1,2-closo-C(2)B(10)H(11): molecular orbital calculations, aryldehalogenation reactions, (11)B NMR interpretation of closo-carboranes, and molecular structures of 1-Ph-3-Br-1,2-closo-C(2)B(10)H(10) and 3-Ph-1,2-closo-C(2)B(10)H(11).
abstract: In this paper, the chemistry of 3-X-1,2-closo-C(2)B(10)H(11) (X = halogen) derivatives is extended. Molecular orbital and (11)B and (13)C NMR calculations on these species are presented. A qualitative interpretation of the (11)B 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.
authors.affiliation: Institut de Ciència de Materials de Barcelona (CSIC),Campus U.A.B., E-08193 Bellaterra, Spain. clara@icmab.es
authors.forename: C
authors.initials: C
authors.lastname: Viñas
authors.forename: G
authors.initials: G
authors.lastname: Barberà
authors.forename: J M
authors.initials: JM
authors.lastname: Oliva
authors.forename: F
authors.initials: F
authors.lastname: Teixidor
authors.forename: A J
authors.initials: AJ
authors.lastname: Welch
authors.forename: G M
authors.initials: GM
authors.lastname: Rosair