Viñas C, Barberà G, Oliva J M, Teixidor F, Welch A J, Rosair G M
Institut de Ciència de Materials de Barcelona (CSIC),Campus U.A.B., E-08193 Bellaterra, Spain.
Inorg Chem. 2001 Dec 17;40(26):6555-62. doi: 10.1021/ic010493o.
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.
本文拓展了3-X-1,2-闭式-C(2)B(10)H(11)（X = 卤素）衍生物的化学性质。给出了这些物种的分子轨道以及(11)B和(13)C核磁共振计算结果。还对闭式邻碳硼烷衍生物的(11)B核磁共振谱进行了定性解释。报道了3-X-1-R-邻碳硼烷（X = I、Br且R = Me、Ph）衍生物的合成，并且首次报道了在B3位置的芳基脱卤反应。描述了1-苯基-3-溴-1,2-二碳-闭式-十二硼烷和3-苯基-1,2-二碳-闭式-十二硼烷的分子结构和晶体结构。
