Summary

The conformational stability and structure of trichloromethylsulfonyl isocyanate were investigated by utilizing ab intio calculations. The computations were carried out at DFF-B3LYP/6-311 + +G* * and MP2/6-311 + +G* * levels. The calculation predicted the stability of a single gauche conformer for this molecule at ambient temperature. The vibrational frequencies of the gauche conformer were computed at DFT-B3LYP/6-311 + +G* * level with diffuse and polarization functions in a valence triple-zeta basis set. Normal coordinate calculations were carried out and the potential energy distributions PED were calculated for the stable gauche conformer of the molecule. The calculated vibrational frequencies were compared to those obtained experimentally for similar molecules. (C) 2001 Elsevier Science B.V. All rights reserved