Structure of hexakis-methylthiobenzene: A theoretical study

The structure of hexamethylthio-benzene C6S6Me6 has been studied by means of DFT and CCSD(T) calculations. Eight different conformers have been located and characterized as minima. Among the lowest energy structures found are those which are experimentally observed. Interconversion pathways between these conformers have been calculated. It is found that these interconversions occur through an asynchronous mechanism.