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)]

KULTAEVA, A. BIKTAGIROV, T. NEUGEBAUER, P. BAMBERGER, H. BERGMANN, J. VAN SLAGEREN, J. KRAUTSCHEID, H. PÖPPL, A.

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)]

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

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.

Klíčová slova

Copper, Density functional theory, Electron spin resonance spectroscopy, Exchange coupling, Magnetic couplings, Magnetic susceptibility, Magnetism, Metal ions, Organometallics, Polycrystalline materials

Autoři

KULTAEVA, A.; BIKTAGIROV, T.; NEUGEBAUER, P.; BAMBERGER, H.; BERGMANN, J.; VAN SLAGEREN, J.; KRAUTSCHEID, H.; PÖPPL, A.

Vydáno

21. 11. 2018

ISSN

1932-7447

Periodikum

Journal of Physical Chemistry C (print)

Ročník

122

Číslo

46

Stát

Spojené státy americké

Strany od

26642

Strany do

26651

Strany počet

10

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)]",
  journal="Journal of Physical Chemistry C (print)",
  year="2018",
  volume="122",
  number="46",
  pages="26642--26651",
  doi="10.1021/acs.jpcc.8b08327",
  issn="1932-7447"
}