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Combined Experimental and Theoretical Investigation of the Origin of Magnetic Anisotropy in Pentagonal Bipyramidal Isothiocyanato Co(II), Ni(II), and Fe(III) Complexes with Quaternary-Ammonium-Functionalized 2,6-Diacetylpyridine Bisacylhydrazone

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2019
Authors
Darmanović, Darinka
Shcherbakov, Igor N.
Duboc, Carole
Spasojević, Vojislav
Hanžel, Darko
Anđelković, Katarina
Radanović, Dušanka
Turel, Iztok
Milenković, Milica R.
Gruden, Maja
Čobeljić, Božidar
Zlatar, Matija
Article (Published version)
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Abstract
Magnetic anisotropy in pentagonal bipyramidal complexes of Co(II) (1 and 2), Fe(III) (3 and 4), and Ni(II) (5) with a 2,2′-[2,6-pyridinediylbis(ethylidyne-1-hydrazinyl-2-ylidene)]bis[N,N,N-trimethyl-2-oxoethanaminium] equatorial ligand and isothiocyanato axial ligands has been investigated by magnetic susceptibility measurements, powder X-band electron paramagnetic resonance (EPR) spectroscopy, Mössbauer spectroscopy, ab initio, and ligand-field density functional theory (LFDFT) calculations. The studied complexes display three distinct types of magnetic anisotropy. Co(II) complexes (1 and 2) show an easy plane anisotropy with large and positive D values and negligible rhombicity. The Ni(II) complex (5) has uniaxial magnetic anisotropy with a negative D value. Fe(III) complexes (3 and 4) have small zero-field splitting (ZFS) parameters. Theoretical modeling is used to rationalize the magnetic anisotropy in these systems and to identify the most important excited states that are respons...ible for the zero-field splitting. These excitations are a consequence of the electronic structure of the central metal ion in ideal pentagonal bipyramidal coordination.

Keywords:
Magnetic properties / Electron paramagnetic resonance spectroscopy / Quantum mechanics / Mössbauer spectroscopy / Magnetic susceptibility measurements / ab initio / Ligand Field Theory / Group theory / Magnetic anisotropy / Zero Field Splitting / LFDFT / DFT / Theoretical modeling / Symmetry / Pentagonal Bipyramidal
Source:
The Journal of Physical Chemistry C, 2019, 123, 51, 31142-31155
Publisher:
  • American Chemical Society (ACS)
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
  • Interactions of natural products, their derivatives and coordination compounds with proteins and nucleic acids (RS-172055)
  • Slovenian Research Agency (P1-0175)
  • Slovenian Research Agency (P1-0112)
  • Southern Federal University
Note:
  • The peer-reviewed version: http://cer.ihtm.bg.ac.rs/handle/123456789/3269

DOI: 10.1021/acs.jpcc.9b08066

ISSN: 1932-7447; 1932-7455

WoS: 000505632900041

Scopus: 2-s2.0-85076722011
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/3314
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