Molecular structure of ButCl2SiSiCl2But in the gas phase by electron diffraction and ab initio calculations. Molecular structures of the compounds ButX2SiSiX2But (X=Cl, Br or I) by vibrational spectroscopy, X-ray crystallography and ab initio calculations

S. L. Hinchley, B. A. Smart, C. Morrison, H. E. Robertson, D. W.H. Rankin*, R. A. Coxall, S. Parsons, R. Zink, H. Siegl, K. Hassler, R. Mawhorter

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)2916-2925
Number of pages10
JournalJournal of the Chemical Society, Dalton Transactions
Issue number19
DOIs
Publication statusPublished - 2001

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