Abstract
The molecular model of Trifluoromethylthiosulphenyl Chloride, CF3SSCl, was presented.Ab initio method was used to calculate the structure and Raman and Infrared spectra. The results show that CF3SSCl possess stereoscopic structure ofC 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.
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Supported by the National Natural Science Foundation of China
Zou Xianwu: born in Apr, 1938, Professor
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Xianwu, Z., Haoyang, L., Hongwen, L. et al. Ab initio calculation of structure and Raman and Infrared spectra of Trifluoromethylthiosulphenyl Chloride. Wuhan Univ. J. Nat. Sci. 2, 167–170 (1997). https://doi.org/10.1007/BF02827824
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DOI: https://doi.org/10.1007/BF02827824