Molecular precursors to ceramics - II - [(Trichlorosilyl)dichloroboryl]ethane: Synthesis and characterisation by means of experiment and theory

A new compound for the molecular synthesis route to high-demand Si/B/N/C ce ramics has been found and is described in this work. We report on an elegan t "one-pot" synthesis of [(trichlorosilyl) dichloroboryl]ethane (TSDE, Cl3S i-CH-[(CH3)(BCl2)]) and its structural characterisation by means of nuclear magnetic resonance and (theoretical and experimental) infra-red spectrosco py. Density functional and Hartree-Fock calculations combined with a pertur bational treatment of the electron correlation have been performed. Both me thods yield good agreement of theoretical and experimental spectra, with th e perturbational approach being slightly superior. In a similar way to the amino compound [(trichlorosilyl)amino]dichloroborane (TADB), TSDE exhibits a planar coordination of the dichloroboryl terminus but tetrahedral neighbo urhoods for both carbon and silicon. The electronic structure has been inve stigated and a sigma - n order of the frontier orbitals shall be discussed.