TOPOLOGICAL ELECTRON-DENSITY ANALYSIS OF ORGANOSULFUR COMPOUNDS

The geometries and topological electron density analysis of 19 organosulfur compounds were determined at the HF/6-31G* level. This computational method provides geometries in excellent agreement with experiment. We provide a database of topological electron density values for a variety of C-S bonds which can be used for comparisons with other molecules. An exponential relationship between bond order and the value of the electron density at the C-S bond critical point is developed and used to investigate the degree of delocalization in prop-2-enethial, thiophene and the conjugate base of thioacetaldehyde.