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Magnetic anisotropy of a CoII single ion magnet with distorted trigonal prismatic coordination: theory and experiment

Peng, Yan 1,2; Bodenstein, Tilmann 2; Fink, Karin 2; Mereacre, Valeriu 1; Anson, Christopher E. 1; Powell, Annie K. 1,2
1 Institut für Anorganische Chemie (AOC), Karlsruher Institut für Technologie (KIT)
2 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)

Abstract (englisch):

The single ion magnetic properties of Co(II) are affected by the details of the coordination geometry of the ion. Here we show that a geometry close to trigonal prismatic which arises when the ligand 6,6′-((1Z)-((piperazine-1,4-diylbis(propane-3,1-diyl))bis(azanylylidene))bis(methanylylidene))bis(2-methoxyphenol) coordinates to Co(II) does indeed lead to enhanced single-ion behaviour as has previously been predicted. Synthesis of the compound, structural information, and static as well as dynamic magnetic data are presented along with an analysis using quantum chemical ab initio calculations. Though the complex shows a slight deviation from an ideal trigonal prismatic coordination, the zero-field splitting as well as the g-tensor are strongly axial with D = −41 cm−1 and E < 0.01 cm−1. For the lowest Kramers doublet (S = 1/2) g∥ = 7.86 and g⊥ < 0.05 were found. In contrast, the second Kramers doublet possesses a rhombic g-tensor with g∥ = 2.75 and g⊥ = 4.35. Due to large spin–orbit coupling resulting in very different g tensors, it is not possible to simulate the temperature dependence of the magnetic susceptibility with a spin Hamiltonian of the form H = D(Sz2 − S(S + 1)/3) + E(Sx2 − Sy2) + μBgS·B using an effective spin S = 3/2. ... mehr

Volltext §
DOI: 10.5445/IR/1000063073
DOI: 10.1039/C6CP03157A
Zitationen: 48
Web of Science
Zitationen: 48
Zitationen: 49
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Anorganische Chemie (AOC)
Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2016
Sprache Englisch
Identifikator ISSN: 1463-9076, 1463-9084
KITopen-ID: 1000063073
HGF-Programm 43.21.04 (POF III, LK 01) Molecular Engineering
Erschienen in Physical chemistry, chemical physics
Verlag Royal Society of Chemistry (RSC)
Band 18
Heft 43
Seiten 30135–30143
Nachgewiesen in Web of Science
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