N-Sulfinyl Fluorocarbonylsulphane, FC(O)SNSO: Structure and Theoretical Calculations

ROSANA M. ROMANO; CARLOS O. DELLA VÉDOVA; ROLAND BOESE

JOURNAL OF MOLECULAR STRUCTURE

Año: 1999 vol. 513 p. 79 - 84

0022-2860

The crystal structure of N-sulfinylimine fluorocarbonylsulphane, FC(O)SNSO, was determined by X-ray diffraction analysis from crystals obtained at 271 K using a miniature zone melting procedure. The molecule exhibits only one form with CsN-sulfinylimine fluorocarbonylsulphane, FC(O)SNSO, was determined by X-ray diffraction analysis from crystals obtained at 271 K using a miniature zone melting procedure. The molecule exhibits only one form with Css symmetry: the CyO double bond syn with respect to the S–N single bond, C–S single bond anti to the NyS double bond and S–N single bond syn with respect to the SyO double bond. Theoretical calculations using different levels of approximations were carried out. They reproduce both experimental parameters and vibrational data very well. The extension of the preresonance Raman effect is associated with the planarity of the molecule. Overtone and combination bands are observed in these spectra.yO double bond syn with respect to the S–N single bond, C–S single bond anti to the NyS double bond and S–N single bond syn with respect to the SyO double bond. Theoretical calculations using different levels of approximations were carried out. They reproduce both experimental parameters and vibrational data very well. The extension of the preresonance Raman effect is associated with the planarity of the molecule. Overtone and combination bands are observed in these spectra.syn with respect to the SyO double bond. Theoretical calculations using different levels of approximations were carried out. They reproduce both experimental parameters and vibrational data very well. The extension of the preresonance Raman effect is associated with the planarity of the molecule. Overtone and combination bands are observed in these spectra.