Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal Sites

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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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