The series of compounds ButX2SiSiX2But (X=Cl, Br and I) have been studied by X-ray crystallography, vibrational spectroscopy and ab initio calculations. The solids were all found to be anti and the vibrational spectra are consistent with this observation. The molecular structure of 1,2-di-tert-butyltetrachlorodisilane, ButCl2SiSiCl2But, has also been determined in the gas phase by electron diffraction (GED) and ab initio molecular-orbital calculations. The conformation is distorted slightly from the fully staggered arrangement, with ψ(CSiSiC) 167.7(11)°. Important structural parameters (ra) include: Si-Si 238.0(7) pm, Si-C 187.2(7) pm, C-C 154.3(2) pm, C-H 114.2(4) pm, Si-Si-C 119.8(6)°, Cl-Si-Cl 105.5(8)° and C-Si-Si-C 167.7(11)°. These experimental observations are supported by theoretical predictions obtained at the MP2/6-31G* level.
|Number of pages||10|
|Journal||Journal of the Chemical Society, Dalton Transactions|
|Publication status||Published - 2001|