Issue 14, 1997

1,2-Di-tert-butyltetrafluorodisilane, ButSiF2SiF2But: vibrational spectra and molecular structure in the gas phase by electron diffraction and ab initio calculations

Abstract

The molecular structure of 1,2-di-tert-butyltetrafluorodisilane, Bu t SiF 2 SiF 2 Bu t , has been determined in the gas phase by electron diffraction (GED) and ab initio molecular orbital calculations. Together with infrared and Raman studies, GED shows that only a single conformer (anti, C 2h symmetry) is present in the gas phase. From normal coordinate analysis, the Si–Si stretching force constant is 179 N m -1 , within the range previously observed for other related compounds. Important structural parameters (r a ) are: Si–Si 234.6(6), Si–C 187.2(3), Si–F 160.0(2), C–C 153.7(3), C–H 113.5(2) pm, Si–Si–C 114.6(7), Si–Si–F 108.7(3) and F–Si–F 107(2)°. This geometry is supported by theoretical predictions obtained at the 6-31G*/SCF level.

Article information

Article type
Paper

J. Chem. Soc., Dalton Trans., 1997, 2475-2482

1,2-Di-tert-butyltetrafluorodisilane, ButSiF2SiF2But: vibrational spectra and molecular structure in the gas phase by electron diffraction and ab initio calculations

B. A. Smart, H. E. Robertson, N. W. Mitzel, D. W. H. Rankin, R. Zink and K. Hassler, J. Chem. Soc., Dalton Trans., 1997, 2475 DOI: 10.1039/A702185B

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