Ab initio structural and conformational studies of HCSSH, CH 3CSSH and HCSSCH 3

Abstract

Ab initio SCF-MO calculations were carried out for HCSSH, CH 3CSSH and HCSSCH 3. Structures and energies of several conformations of these molecules were determined by the gradient geometry refinement at the STO-3G and 3-21G levels. Torsional potentials and some conformationally dependent local geometry trends are discussed. The addition of d-polarization functions on the sulphur atoms to the 3-21G basis set was found to be very important to reproduce adequately the experimental CS and CS bond lengths in HCSSH. Molecular atomic charges, dipole moments and ionization potentials are calculated and compared with available experimental values.