Abstract
Potential functions of internal rotation around $$C_{sp^2 } - S$$ bonds in C6H5SO2Ch3 (I) and C6H5SO2CF3 (II) were obtained by ab initio MP2(full)/6-31+G* calculations. The revealed stationary points were identified by solving vibration problems. In the energetically favorable conformations of I and II, the $$C_{sp^2 } - S - C_{sp^3 } $$ plane is perpendicular to the benzene ring plane. The barriers to rotation around the $$C_{sp^2 } - S$$ bonds in I and II are 20.81 and 28.23 kJ mol−1, respectively. The parameters of the molecular geometry were estimated. The wave functions were analyzed using the NBO formalism, and the distribution of natural charges over atoms was considered.
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