An MO Study of Organic Sulfur Compounds. Comparison with the Corresponding Oxygen Compounds

Abstract

Abstract The contribution of 3d orbitals of sulfur atom to the electronic structures of the sulfur compounds, H2CS, CH3SH, C6H5SH, and C6H5SCH3 have been studied by means of ab initio MO method. The results have been compared with those of the corresponding oxygen compounds in order to clarify the peculiar properties of the sulfur compounds. The global molecular properties are scarcely affected by the 3d orbitals of sulfur atom since they are energetically highly located. However, the local characters such as charge distributions and LUMO are largely varied by the participation of 3d orbitals.