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Spin-Orbit-Coupling Effects in (Bio)inorganic Complexes Studied with New Algorithm

07-28-2009

Our research group has implemented an accurate computational methodology for predicting the effects of spin-orbit coupling (SOC), a relativistic effect, on physico-chemical properties of metallo-proteins and (bio)inorganic complexes. In particular, a phenomenon known in the field of molecular magnetism as "zero field splitting" (ZFS), which removes the ground state spin-degeneracy of a system, has been predicted with very good accuracy. Aquino and Rodriguez published a paper [J. Phys. Chem. A, Articles ASAP, July 2009] describing a methodology, based on the combination of spin density functional theory and perturbation theory (SDFT-PT), which is capable of predicting the ZFS of transition metal-containing complexes of relevance in metallo-enzyme biochemistry, inorganic/bioinorganic chemistry, and molecular magnet-based nanotechnology. Their latest paper follows a previous paper on the subject [J. Chem. Phys., Vol. 123, 204902, 2005].

diagram

Computed magnitude and orientation of ZFS tensor for {FeNO}7 Complex.