Abstract
Ab initio SCF-MO calculations have been carried out for thioacetone and thiopropionaldehyde using STO-3G and 3-21G basis sets. Structures and energies of several conformations of these molecules have been determined by the gradient geometry refinement, and some conformationally dependent local geometry trends are discussed. The results are compared with available data on acetone and proprionaldehyde to assess the effects of oxygen-by-sulphur substitution on the molecular properties. It was found that thiopropionaldehyde possesses energy minima at CCCS dihedral angles of 0° and near 120°, and energy maxima near 60° and at 180°. The calculated molecular atomic charges, dipole moments and ionization potentials are reported and compared with available experimental data.
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