Theoretical study of the properties of sulfone and sulfoxide functional groups

An ab initio study on the properties of the sulfone and sulfoxide functional groups is proposed. Structural, energetic, and charge distribution of the radical, positive, and negative species are studied at DFT, MP2, MP4, and QCISD level of theory. Global properties of these functional groups, such as electronegativity and hardness, can be extracted by considering these extreme situations. Studying the properties of these latter in a molecular environment completes the analysis on these sulfur containing functional groups.