An ab initio computational study of monodentate palladium ligand complexes with Möbius-aromatic chiral character

Abstract

The 8π homologues 3 of the planar aromatic carbene and silylene ligands 1 are predicted on the basis of ab initio B3LYP/DZVP calculations to adopt twisted C₂ geometries resulting from a novel attenuation of ring anti-aromaticity induced by Möbius-type aromaticity, and for which we suggest that appropriately sterically substituted forms might act as chiral mondentate metal ligands in coordination to metals such as palladium.