CH3N=SF2=NCH3: Structural, Conformational, and Configurational Properties in the Gaseous and in the Condensed Phases

Norma L. Robles, Simon Parsons, Ruediger Mews, Heinz Oberhammer

Research output: Contribution to journalArticlepeer-review

Abstract

CH3–N=SF2=N–CH3 (1) was obtained in 88 % yield from the reaction of a bis(silylated) amine RN(Si–Me3)2 with a sulfur tetrafluoride imide R′N=SF4 (R = R′ = CH3). Single crystals suitable for X-ray crystallography were obtained by low-temperature crystallization; the data were collected at 120 K. Compound 1 crystallizes in the monoclinic space group P21/c with a = 5.8356(7) Å, b = 12.1665(14) Å, c = 8.1488(8) Å, β = 110.381(7)°, Z = 4, in the anti–anti form (whereby anti or syn describe the orientation of the N–CH3 bonds with respect to opposite S=N bonds). The structural, conformational, and configurational properties of CH3–N=SF2=N–CH3 were studied by vibrational spectroscopy [IR (gas) and Raman (liquid)] and quantum chemical calculations [B3LYP and MP2 with 6-311+G(2df,p) and cc-pVTZ basis sets]. Vibrational spectroscopy in the gas and liquid phases shows evidence of a configurational equilibrium of the anti–anti form and a slightly less favored anti–syn form of CH3–N=SF2=N–CH3.
Original languageEnglish
Pages (from-to)5185-5192
JournalEuropean journal of inorganic chemistry
Volume2014
Issue number30
Early online date8 Sep 2014
DOIs
Publication statusPublished - 1 Oct 2014

Keywords

  • Fluorine
  • Sulfur
  • Sulfur di­fluoride diimides
  • Vibrational spectroscopy
  • Quantum chemistry
  • Conformational analysis

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