LAUSR

Abstract Various dismutative structures of the form [E(EX)(EX2)]2 with E being C, Si, and/or Ge and X being some side group (H, CH3, F, or Cl) were studied with the special purpose of identifying signals for aromaticity in those compounds. Also a dismutative analogue of pyridine was studied. In order to identify signals of aromaticity we focused on the total energy, the HOMO–LUMO energy gap, the variation of the nearest-neighbour bond lengths along the backbone, and NICS and NICSzz as functions of the distance along a normal to a plane of the molecule. In many cases, strong distortions from a nearly-planar structure were observed. Only in few cases, the bond lengths could suggest the existence of aromaticity or anti-aromaticity. On the other hand, in many cases NICS and NICSzz give signals that suggest the existence of aromaticity similar to that of spherical cluster compounds.