In Silico Analysis of the Aromaticity of Some -Metallabenzenes and -Dimetallabenzenes (-mers Proposed from Metallabenzenes).

In the current work, we introduce a novel class of molecules termed -metallabenzenes, and their aromaticity has been comprehensively analyzed. The molecules were strategically designed with the insertion of acetylene (C≡C or C) units in some selected metallabenzenes. Furthermore, if a second metallic unit is inserted (replacing a sp carbon) in the -metallabenzenes rings, a new family of -mers is generated, and this second group has been named as -dimetallabenzenes. The primary objective of this work is to ascertain, through various methodologies, whether these newly proposed molecules retain the aromatic characteristics observed in -benzene. The methodologies employed for bond analysis and aromaticity exploration include the analysis of the molecular orbitals, energy decomposition analysis, electron density of delocalized bonds, magnetically induced current density, and the induced magnetic field (). This study sheds light on that the insertion of the metallic centers reduces the electronic delocalization and their aromaticity is, in some cases, comparable with the electronic delocalization of the inorganic -borazine and also provides valuable insights into their electronic structure through a multifaceted analysis.