Difluorosilanethione F2Si=S by Flash Vacuum Thermolysis of (F3Si)2S and by 
Reaction of SiS with F2 – Matrix Studies and Ab initio Calculations

Beckers, Helmut; Breidung, Jürgen; Bürger, Hans; Köppe, Ralf; Kötting, Carsten; Sander, Wolfram; Schnöckel, Hansgeorg; Thiel, Walter

doi:10.1002/(SICI)1099-0682(199911)1999:11<2013::AID-EJIC2013>3.0.CO;2-K

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Difluorosilanethione F₂Si=S by Flash Vacuum Thermolysis of (F₃Si)₂S and by Reaction of SiS with F₂ – Matrix Studies and Ab initio Calculations

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Beckers, H., Breidung, J., Bürger, H., Köppe, R., Kötting, C., Sander, W., et al. (1999). Difluorosilanethione F₂Si=S by Flash Vacuum Thermolysis of (F₃Si)₂S and by Reaction of SiS with F₂ – Matrix Studies and Ab initio Calculations. European Journal of Inorganic Chemistry, (11), 2013-2019. doi:10.1002/(SICI)1099-0682(199911)1999:11<2013:AID-EJIC2013>3.0.CO;2-K.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-3323-D

Abstract

Difluorosilanethione F₂Si=S (1) has been synthesized by Flash Vacuum Pyrolysis of (F₃Si)2S at ≥ 500 °C and trapped in an Ar matrix. Furthermore, 1 has been obtained by co-deposition of SiS and F₂/Ar and by pyrolysis of a matrix-isolated SiS₂–XeF₂ complex under cryogenic conditions. All six vibrational fundamentals of 1 have been observed in the matrix IR spectrum. Ab initio calculations at the MP2 and CCSD(T) levels using large basis sets have been performed. These calculations have guided the detection of 1 and the vibrational assignment. The best estimate of the structure of 1 with C_2v symmetry is: r(Si=S) 191.1(1) pm, r(SiF) 156.1(1) pm, ki(FSiF) 103.3(2)°.