2D spectrochemical series of ML6 metal complexes for controlling the ligand field splitting

Abstract We have studied a novel universal spectrochemical series of the six‐coordinated octahedral 3 d transition metal complexes that can be used for any combinations of the central metal atoms and the ligand molecules. The spectrochemical series for the six‐coordinated octahedral metal complexes can be well explained by the energy level comparison between the metals and ligands using the DV‐Xα method. The two‐dimensional spectrochemical series can be applied for expecting of the ligand field splitting energy widths of not only the known compounds but also the unknown ones. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009