TY - JOUR
T1 - Magnetic properties of paddlewheels and trinuclear clusters with exposed metal sites
AU - Vogiatzis, Konstantinos D.
AU - Klopper, Wim
AU - Mavrandonakis, Andreas
AU - Fink, Karin
PY - 2011/12/9
Y1 - 2011/12/9
N2 - 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.
AB - 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.
KW - broken-symmetry approach
KW - computational chemistry
KW - density functional calculations
KW - magnetic exchange coupling
KW - paddlewheel structures
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U2 - 10.1002/cphc.201100559
DO - 10.1002/cphc.201100559
M3 - Article
C2 - 22144373
AN - SCOPUS:82955169651
SN - 1439-4235
VL - 12
SP - 3307
EP - 3319
JO - ChemPhysChem
JF - ChemPhysChem
IS - 17
ER -