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Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone

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2020
Authors
Keškić, Tanja
Jagličić, Zvonko
Pevec, Andrej
Čobeljić, Božidar
Radanović, Dušanka
Gruden, Maja
Turel, Iztok
Anđelković, Katarina K.
Brčeski, Ilija
Zlatar, Matija
Article (Published version)
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Abstract
Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.
Keywords:
broken symmetry DFT / Double-hybrid functionals / Energy Decomposition Analysis / Ferromagnetic coupling / Ni(II) binuclear complexes / X-ray structure
Source:
Polyhedron, 2020, 191, 114802-
Publisher:
  • Elsevier
Projects:
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200168 (University of Belgrade, Faculty of Chemistry) (RS-200168)
  • Ministry of Education, Science and Technological Development, Republic of Serbia, Grant no. 451-03-68/2020-14/200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-200026)
  • Slovenian Research Agency (P1-0175).
  • Slovenian Research Agency (P2-0348).
Note:
  • The peer-reviewed version: https://cherry.chem.bg.ac.rs/handle/123456789/4296

DOI: 10.1016/j.poly.2020.114802

ISSN: 0277-5387

WoS: 000583325200007

Scopus: 2-s2.0-85091795591
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URI
http://cherry.chem.bg.ac.rs/handle/123456789/4226
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