Novel isomers of hexasulfur: Prediction of a stable prism isomer and implications for the thermal reactivity of elemental sulfur

Abstract

The potential energy hypersurface of hexasulfur S6 was analyzed using ab initio molecular orbital calculations. It was found that the most stable chainlike consist of two planar S4 units oriented perpendicular to each other. The bond alteration lead to electronic absorption in the near UV (>320 nm) region. The result shows that the prism and singlybranched isomers were more reactive than the chair form and they could help in the thermal reactivity of elemental sulfur.