A theoretical study of the electronic structure of transition-metal complexes
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Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.
For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.
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Abstract
Among the many interesting chemical and physical properties of transition-metal ions is their curious ability to exhibit two different magnetic moments when combined with various ligand groups. The existing hybrid orbital treatment of these transition-metal complexes correlates the experimentally measured magnetic moments with the bond character between metal and ligand; that is, these complexes with the smaller moment are classed as covalent, using, e.g., 3d24s4p3 octahedral hybrid metal orbitals; those with the higher moment are classed as ionic. A more recent suggestion is that ionic complexes make use of certain high energy ("outer d" ) orbitals of the metal in forming, e.g., 4s4p34d2 octahedral hybrids. As a pure theory, the hybrid orbital treatment is deficient in this application3 since its essential ingredients are derived only from experiment.