Detail publikace

Multifrequency EPR, SQUID, and DFT Study of Cupric Ions and Their Magnetic Coupling in the Metal-Organic Framework Compound ∞ 3[Cu(prz-trz-ia)]

Originální název

Multifrequency EPR, SQUID, and DFT Study of Cupric Ions and Their Magnetic Coupling in the Metal-Organic Framework Compound ∞ 3[Cu(prz-trz-ia)]

Anglický název

Multifrequency EPR, SQUID, and DFT Study of Cupric Ions and Their Magnetic Coupling in the Metal-Organic Framework Compound ∞ 3[Cu(prz-trz-ia)]

Jazyk

en

Originální abstrakt

Multifrequency electron paramagnetic resonance (EPR) spectroscopy, magnetic susceptibility measurements, and density functional theory (DFT) have been employed to characterize the magnetic properties of Cu2+ ions and their magnetic interactions in the porous metal−organic framework compound ∞ 3 [Cu(prz−trz−ia)]. Two distinct cupric ion species were found to contribute to the overall magnetic susceptibility of the polycrystalline material. The majority of the copper ions forms antiferromagnetically coupled ion pairs located at framework sites in the dinuclear metal ion units of this coordination polymer. Their theoretically computed isotropic intrapair exchange coupling constant J1 = −26 cm−1 is in excellent agreement with experimentally determined exchange coupling. Besides the metal ion pairs, a part of the copper in this material is present as agglomerates of additional framework ions.

Anglický abstrakt

Multifrequency electron paramagnetic resonance (EPR) spectroscopy, magnetic susceptibility measurements, and density functional theory (DFT) have been employed to characterize the magnetic properties of Cu2+ ions and their magnetic interactions in the porous metal−organic framework compound ∞ 3 [Cu(prz−trz−ia)]. Two distinct cupric ion species were found to contribute to the overall magnetic susceptibility of the polycrystalline material. The majority of the copper ions forms antiferromagnetically coupled ion pairs located at framework sites in the dinuclear metal ion units of this coordination polymer. Their theoretically computed isotropic intrapair exchange coupling constant J1 = −26 cm−1 is in excellent agreement with experimentally determined exchange coupling. Besides the metal ion pairs, a part of the copper in this material is present as agglomerates of additional framework ions.

BibTex


@article{BUT151463,
  author="Anastasia {Kultaeva} and Timur {Biktagirov} and Petr {Neugebauer} and Heiko {Bamberger} and Jens {Bergmann} and Joris {van Slageren} and Harald {Krautscheid} and Andreas {Pöppl}",
  title="Multifrequency EPR, SQUID, and DFT Study of Cupric Ions and Their Magnetic Coupling in the Metal-Organic Framework Compound ∞ 3[Cu(prz-trz-ia)]",
  annote="Multifrequency electron paramagnetic resonance (EPR) spectroscopy,
magnetic susceptibility measurements, and density functional theory (DFT)
have been employed to characterize the magnetic properties of Cu2+ ions and their
magnetic interactions in the porous metal−organic framework compound
∞ 3
[Cu(prz−trz−ia)]. Two distinct cupric ion species were found to contribute to
the overall magnetic susceptibility of the polycrystalline material. The majority of
the copper ions forms antiferromagnetically coupled ion pairs located at framework
sites in the dinuclear metal ion units of this coordination polymer. Their
theoretically computed isotropic intrapair exchange coupling constant J1 = −26
cm−1 is in excellent agreement with experimentally determined exchange coupling.
Besides the metal ion pairs, a part of the copper in this material is present as
agglomerates of additional framework ions.",
  chapter="151463",
  doi="10.1021/acs.jpcc.8b08327",
  howpublished="print",
  number="46",
  volume="122",
  year="2018",
  month="november",
  pages="26642--26651",
  type="journal article"
}