TOPOLOGICAL ELECTRON DENSITY ANALYSIS OF ORGANOSULFUR COMPOUNDS

Abstract 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.