Title: Magnetic anisotropy of CoII–WV ferromagnet: single crystal and ab initio study
Authors: Chorazy, Szymon ×
Podgajny, Robert
Majcher, Anna M.
Nitek, Wojciech
Rams, Michał
Suturina, Elizaveta A.
Ungur, Liviu
Chibotaru, Liviu
Sieklucka, Barbara #
Issue Date: 2013
Publisher: Royal Society of Chemistry
Series Title: CrystEngComm vol:15 issue:13 pages:2378-2385
Abstract: The novel layered {CoII3(2,2′-bpdo)4(H2O)4[WV(CN)8]2}·8H2O (1) network (2,2′-bpdo = 2,2′-bipyridine-1,1′-dioxide) is built of 2-D corrugated cyanide-bridged brick-wall skeletons parallel to the bc crystallographic plane. The coordination of chelating 2,2′-bpdo to Co(II) gives 7-membered coordination rings. Magnetic and heat capacity measurements performed on monocrystalline samples reveal ferromagnetic ordering below TC of 6 K. Magnetic anisotropy of the ordered phase is represented by the easy axis oriented in the ac crystallographic plane. Bulk magnetic anisotropy is confronted with a local anisotropy of Co complexes: a strong axial anisotropy of trans,cis,cis-[CoII(μ-NC)2(H2O)2(2,2′-bpdo)] moieties represented by gx(2) = 2.06, gy(2) = 2.95 and gz(2) = 7.30, and a planar anisotropy of trans,cis,cis-[CoII(μ-NC)2(2,2′-bpdo)2] represented by gx(3) = 5.40, gy(3) = 4.82 and gz(3) = 2.28, determined by CASSCF/RASSI/SINGLE_ANISO ab initio calculations. The experimental data are explained by the molecular field simulation of the magnetic structure using the above theoretical data.
ISSN: 1466-8033
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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