Synthesis and characterisation of some new boron compounds containing the 2,4,6-(CF3)(3)C6H2 (fluoromes = Ar), 2,6-(CF3)(2)C6H3 (fluoroxyl = Ar '), or 2,4-(CF3)(2)C6H3 (Ar '') ligands.

Abstract

Several new boron compounds containing the 2,4,6-(CF3)(3)C6H2 (fluoromes=Ar), 2,6-(CF3)(2)C6H3 (fluoroxyl=Ar') or 2,4-(CF3)(2)C6H3(Ar") ligands have been synthesised from reactions of ArLi, Ar'Li or Ar"Li with BCl3, and characterised by F-19 and B-11 NMR spectroscopy. Chlorine/fluorine exchanges are evident in these reactions. The crystal and molecular structures of Ar2BF, Ar"B-3, Ar2B(OH), Ar'B(OH)(2) and Mes(2)BF (Mes=2,4,6-Me3C6H2)have been determined by single crystal X-ray diffraction. Ar"B-3 represents the first example of a compound containing three Ar" ligands to be structurally characterised. Molecular geometries and GIAO-NMR shifts for several new boron compounds have been calculated at the HF/6-31G* level of theory, and compared with the available experimental results.