Structural analysis, matrix Raman spectra, syn-anti photoisomerization and pre-resonance Raman effect of fluorocarbonylsulfenyl chloride, FC(O)SCl

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

JOURNAL OF MOLECULAR STRUCTURE

Año: 1999 vol. 513 p. 101 - 108

0022-2860

The crystal structure of fluorocarbonylsulfenyl chloride, FC(O)SCl, was determined by X-ray diffraction analysis from crystals obtained at low temperature using a miniature zone melting procedure. The molecule exhibits only one form with Cs symmetry: the CyO double bond syn with respect to the S–Cl single bond. The matrix Raman spectrum of FC(O)SCl shows features originated by two conformers, which are in equilibrium in the gas phase. Irradiation of the Ar-matrix with UV light of features originated by two conformers, which are in equilibrium in the gas phase. Irradiation of the Ar-matrix with UV light of features originated by two conformers, which are in equilibrium in the gas phase. Irradiation of the Ar-matrix with UV light of s symmetry: the CyO double bond syn with respect to the S–Cl single bond. The matrix Raman spectrum of FC(O)SCl shows features originated by two conformers, which are in equilibrium in the gas phase. Irradiation of the Ar-matrix with UV light of l , 300 nm produces randomization. The pre-resonance Raman effect was also determined for the molecule. Its extension is associated with the planarity of the molecule and it is related to the p ! pp transition in the chromophore. Theoretical calculations reproduce both experimental parameters and vibrational data very well. calculations reproduce both experimental parameters and vibrational data very well. calculations reproduce both experimental parameters and vibrational data very well. associated with the planarity of the molecule and it is related to the p ! pp transition in the chromophore. Theoretical calculations reproduce both experimental parameters and vibrational data very well. calculations reproduce both experimental parameters and vibrational data very well. calculations reproduce both experimental parameters and vibrational data very well. associated with the planarity of the molecule and it is related to the p ! pp transition in the chromophore. Theoretical calculations reproduce both experimental parameters and vibrational data very well. calculations reproduce both experimental parameters and vibrational data very well. calculations reproduce both experimental parameters and vibrational data very well. , 300 nm produces randomization. The pre-resonance Raman effect was also determined for the molecule. Its extension is associated with the planarity of the molecule and it is related to the p ! pp transition in the chromophore. Theoretical calculations reproduce both experimental parameters and vibrational data very well. calculations reproduce both experimental parameters and vibrational data very well. calculations reproduce both experimental parameters and vibrational data very well. p ! pp transition in the chromophore. Theoretical calculations reproduce both experimental parameters and vibrational data very well.