Aromaticity and electronic structure of silabenzenes. Possible existence of a new cluster Si6Li6

Abstract

The electronic structure and properties of a silabenzene series have been studied using a bifurcation analysis of the sigma and pi separated new electron localization functions, ELF. In all studied molecules a strong pi interaction has been found which is independent of a weak sigma interaction. Finally, a new aromatic species, Si6Li6, is reported. Its electronic delocalization and stability is evaluated by cation-aromatic system interaction. (C) 2007 Elsevier B.V. All rights reserved.