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Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity

1
Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
2
Center for Spintronics Research Network (CSRN), Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
3
Quantum Information and Quantum Biology Division, Institute for Open and Transdisciplinary Research Initiatives, Osaka University, Toyonaka, Osaka 560-8531, Japan
4
Institute for Molecular Science, 38 Nishigo-Naka, Myodaiji, Okazaki 444-8585, Japan
*
Authors to whom correspondence should be addressed.
Magnetochemistry 2020, 6(1), 10; https://doi.org/10.3390/magnetochemistry6010010
Received: 31 December 2019 / Revised: 18 February 2020 / Accepted: 24 February 2020 / Published: 26 February 2020
A possibility of the intramolecular ferromagnetic (FM) interaction in pyrazole-bridged dinuclear Mn(II), Fe(II), Co(II), and Ni(II) complexes is examined by density functional theory (DFT) calculations. When azide is used for additional bridging ligand, the complexes indicate the strong antiferromagnetic (AFM) interaction, while the AFM interaction becomes very weak when acetate ligand is used. In the acetate-bridged complexes, an energy split of the frontier orbitals suggests the orbital counter-complementarity effect between the dxy orbital pair, which contributes to the FM interaction; however, a significant overlap of other d-orbital pairs also suggests an existence of the AFM interaction. From those results, the orbital counter-complementarity effect is considered to be canceled out by the overlap of other d-orbital pairs. View Full-Text
Keywords: pyrazole-bridged dinuclear metal complex; effective exchange integral (J); density functional theory (DFT); broken-symmetry (BS) method; orbital complementarity pyrazole-bridged dinuclear metal complex; effective exchange integral (J); density functional theory (DFT); broken-symmetry (BS) method; orbital complementarity
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Fujii, T.; Kitagawa, Y.; Ikenaga, K.; Tada, H.; Era, I.; Nakano, M. Theoretical Study on Magnetic Interaction in Pyrazole-Bridged Dinuclear Metal Complex: Possibility of Intramolecular Ferromagnetic Interaction by Orbital Counter-Complementarity. Magnetochemistry 2020, 6, 10.

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