The ligand bis(1-methyl-2-imidazolyl) ketone (bik) was studied by DFT with respect to the energy min. 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)AuCl2+ was calcd. as Au-Cl centered in agreement with electrochem. and EPR results. on SciFinder(R)
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