Dichlorogold(III) complexes of bis(1-methyl-2-imidazolyl)ketone and related ligands: Geometrical and electronic structures

Abstract

The ligand bis(1-methyl-2-imidazolyl)ketone (bik) was studied by DFT with respect to the energy minimum conformation in the neutral and the anion radical state. The hitherto unknown crystal structure of bik is reported. X-ray diffraction studies of cationic dichlorogold(III) complexes with bik and the related bis(1-methyl-2-imidazolyl)methoxymethane and bis(1-methyl-2-imidazolyl)hydroxymethane ligands showed the DFT-supported N,N′-coordination to form six-membered chelate rings. The LUMO of [(bik)AuCl 2] + was calculated as Au–Cl centered in agreement with electrochemical and EPR results.