Inorganic Chemistry
Inorganic Chemistry
5 years ago

Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes

Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes
Mihail Atanasov, Julie Jung, Frank Neese
The spectroscopic, magnetic, and bonding properties of a series of tri- and tetravalent hexachloride actinide complexes are investigated using correlated electronic structure calculations together with ab initio ligand-field theory. Despite the predominately ionic character of An−Cl bonds, they have been found to exhibit a nonnegligible level of f covalency compared to their lanthanide analogues.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b00642

DOI: 10.1021/acs.inorgchem.7b00642

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