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Issue 45, 2016
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Synthesis, structures, magnetic, and theoretical investigations of layered Co and Ni thiocyanate coordination polymers

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Abstract

Reaction of cobalt(II) and nickel(II) thiocyanate with ethylisonicotinate leads to the formation of [M(NCS)2(ethylisonicotinate)2]n with M = Co (2-Co) and M = Ni (2-Ni), which can also be obtained by thermal decomposition of M(NCS)2(ethylisonicotinate)4 (M = Co (1-Co), Ni (1-Ni)). The crystal structure of 2-Ni was determined by single crystal X-ray diffraction. The Ni(II) cations are octahedrally coordinated by two N and two S bonding thiocyanate anions and two ethylisonicotinate ligands and are linked by pairs of anionic ligands into dimers, that are connected into layers by single thiocyanate bridges. The crystal structure of 2-Co was refined by Rietveld analysis and is isostructural to 2-Ni. For both compounds ferromagnetic ordering is observed at 8.7 K (2-Ni) and at 1.72 K (2-Co), which was also confirmed by specific heat measurements. Similar measurements on [Co(NCS)2(4-acetylpyridine)2]n that exhibits the same layer topology also prove magnetic ordering at 1.33 K. Constrained DFT calculations (CDFT) support the ferromagnetic interactions within the layers. The calculated exchange constants in 2-Ni were used to simulate the susceptibility by quantum Monte Carlo method. The single-ion magnetic anisotropy of the metal ions has been investigated by CASSCF/CASPT2 calculations indicating significant differences between 2-Ni and 2-Co.

Graphical abstract: Synthesis, structures, magnetic, and theoretical investigations of layered Co and Ni thiocyanate coordination polymers

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Article information


Submitted
27 Sep 2016
Accepted
24 Oct 2016
First published
24 Oct 2016

This article is Open Access

Dalton Trans., 2016,45, 18190-18201
Article type
Paper

Synthesis, structures, magnetic, and theoretical investigations of layered Co and Ni thiocyanate coordination polymers

S. Suckert, M. Rams, M. Böhme, L. S. Germann, R. E. Dinnebier, W. Plass, J. Werner and C. Näther, Dalton Trans., 2016, 45, 18190
DOI: 10.1039/C6DT03752F

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