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  • Title: Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites.
    Author: Vogiatzis KD, Klopper W, Mavrandonakis A, Fink K.
    Journal: Chemphyschem; 2011 Dec 09; 12(17):3307-19. PubMed ID: 22144373.
    Abstract:
    Magnetic exchange-coupling constants of tri- and dinuclear transition-metal complexes (paddlewheels) have been computed using various ab initio methods. The di- and trinuclear complexes under study may serve as secondary building units in metal-organic frameworks (MOFs). Multi-reference methods such as the complete-active-space self-consistent-field method (CASSCF) as well as second-order perturbation theory (CASPT2) yield spin ladders from which the magnetic exchange-coupling constants are obtained. For the dicobalt paddlewheels, inclusion of spin-orbit coupling is crucial for obtaining a qualitatively correct description of the system. Density functional theory (DFT) was applied in the framework of the broken-symmetry approach using single- and double-hybrid functionals as well as generalized-gradient-approximation (GGA) functionals. The computed magnetic exchange-coupling constants are compared with experimental and other theoretical data, where available.
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