Aromaticity of Roesky’s Ketone

Abstract

The polythiazyl polymer (SN)x is an intrinsic electric polymeric conductor at room temperature and superconductor at temperatures close to absolute zero, having diverse applications in chemistry and chemical technology. In this work, electronic properties of the compounds with a (SN)2 unit enclosed in the ring stricture were examined. Namely, the aromaticity of Roesky’s ketone and its isomers was investigated by means of current density maps, multicentre delocalization indices (MCI) and nucleus-independent chemical shifts indices (NICS). The relative stability of the studied compounds was compared based on the calculated BLYP and CASSCF energies.