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

We have studied a novel universal spectrochemical series of the six-coordinated octahedral 3d 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