DFT calculations on 1,4-dithiine and S-oxygenated derivatives

Abstract

The molecular structures of 1,4-dithiine and S-oxygenated derivatives are studied using B3LYP/6-311++G** level of theory. These compounds have 8π-electrons in the ring. This led to stabilization of non-planar conformation. DFT calculations show that 1,4-dithiine, C₄H₄SS, 1,4-dithiine-1-oxide, C₄H₄SOS, 1,4-dithiine-1,4-dioxide, C₄H₄SOSO and 1,4-dithiine-1,1,4-trioxide, C₄H₄SO₂SO; have boat conformation. 1,4-dithiine-1,1-dioxide, C₄H₄SO₂S, have a shadow boat conformation. 1,4-dithiine-1,1,4,4-tetraoxide, C₄H₄SO₂SO₂, have a planar conformation.

KEY WORDS:  DFT calculation, 1,4-Dithiine, S-Oxygenated, Molecular structure

Bull. Chem. Soc. Ethiop. 2008, 22(3), 465-468.