Publication detail

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.

Original 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)]

Type

journal article in Web of Science

Language

English

Original Abstract

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.

Keywords

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

Authors

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

Released

21. 11. 2018

ISBN

1932-7447

Periodical

Journal of Physical Chemistry C (print)

Year of study

122

Number

46

State

United States of America

Pages from

26642

Pages to

26651

Pages count

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"
}