摘要
The molecular model of Trifluoromethylthiosulphenyl Chloride, CF 3 SSCl, was presented. Ab initio method was used to calculate the structure and Raman and Infrared spectra. The results show that CF 3 SSCl possess stereoscopic structure of C 1 symmetry with a torsional angle of 94.2°. The potential energy distribution and isotope replacement methods were applied to determine the vibrational assignment. The vibrational frequencies and corresponding modes of the molecule were obtained. The calculated vibrational frequencies are in good agreement with experiments.
The molecular model of Trifluoromethylthiosulphenyl Chloride, CF 3 SSCl, was presented. Ab initio method was used to calculate the structure and Raman and Infrared spectra. The results show that CF 3 SSCl possess stereoscopic structure of C 1 symmetry with a torsional angle of 94.2°. The potential energy distribution and isotope replacement methods were applied to determine the vibrational assignment. The vibrational frequencies and corresponding modes of the molecule were obtained. The calculated vibrational frequencies are in good agreement with experiments.
