title: Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites.
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.
authors.affiliation: Center for Functional Nanostructures (CFN) and Institute of Physical Chemistry, Karlsruhe Institute of Technology, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe, Germany.
authors.forename: Konstantinos D
authors.initials: KD
authors.lastname: Vogiatzis
authors.forename: Wim
authors.initials: W
authors.lastname: Klopper
authors.forename: Andreas
authors.initials: A
authors.lastname: Mavrandonakis
authors.forename: Karin
authors.initials: K
authors.lastname: Fink