Computational studies of the magneto-structural correlations in a manganese dimer with Jahn–Teller distortions

Buchanan, Jenna K.; Dais, Tyson N.; Plieger, Paul G.

doi:10.1039/d1cp05514c

Cited by 2 publications

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“…Conversely, molecular modeling offers the possibility of scanning J separately along the selected structural parameter. This was recently well demonstrated for the Mn(III) dinuclear complex [ 98 ].…”

Section: Resultssupporting

confidence: 58%

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Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes

Ziółkowska

Witwicki

2023

IJMS

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The exchange coupling, represented by the J parameter, is of tremendous importance in understanding the reactivity and magnetic behavior of open-shell molecular systems. In the past, it was the subject of theoretical investigations, but these studies are mostly limited to the interaction between metallic centers. The exchange coupling between paramagnetic metal ions and radical ligands has hitherto received scant attention in theoretical studies, and thus the understanding of the factors governing this interaction is lacking. In this paper, we use DFT, CASSCF, CASSCF/NEVPT2, and DDCI3 methods to provide insight into exchange interaction in semiquinonato copper(II) complexes. Our primary objective is to identify structural features that affect this magnetic interaction. We demonstrate that the magnetic character of Cu(II)-semiquinone complexes are mainly determined by the relative position of the semiquinone ligand to the Cu(II) ion. The results can support the experimental interpretation of magnetic data for similar systems and can be used for the in-silico design of magnetic complexes with radical ligands.

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Section: Resultssupporting

confidence: 58%

“…The choice of basis set can be important for the exchange coupling calculation. Selecting a fairly large basis set for paramagnetic metal ions while keeping reasonable ones for the other atoms is frequently recommended [ 69 , 98 , 99 ]. This has been shown to work well for systems without radical ligands.…”

Section: Resultsmentioning

confidence: 99%

Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes

Ziółkowska

Witwicki

2023

IJMS

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Self‐Assembly of four Ni₁₆ Molecular Wheels with Capsule and Tubular Supramolecular Architectures

Dais,

Schlittenhardt,

Ruben

et al. 2024

Chemistry An Asian Journal

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Four new Ni16 molecular wheels with the general formula [L4Ni16(RCOO)16(H2O)x(MeOH)12‐x] (where H4L = 1,4‐bis((E)‐((2’‐hydroxybenzyl)imino)methyl)‐2,3‐naphthalenediol, and R = H or Me) have been isolated and structurally characterised. Complexes C1 – C3 (R = Me)were formed using nickel(II) acetate and presented as polymorphs with the same formulation of charged components. The same wheel‐like architecture was observed in C4 (R = H), which was prepared using nickel(II) formate, demonstrating the potential for further versatility of the system. In contrast to similar four‐fold symmetric Ni(II) wheel clusters, measurements of the static magnetic properties of C1 indicated the presence of dominant antiferromagnetic interactions and an S = 0 ground state.

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Computational studies of the magneto-structural correlations in a manganese dimer with Jahn–Teller distortions

Abstract: Inspired by the crystal structure of a MnIII dinuclear complex we obtained featuring both Jahn-Teller (JT) elongation and compression distortions, we have modelled a series of complex cations based on...

Cited by 2 publications

References 56 publications

Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes

Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes

Self‐Assembly of four Ni₁₆ Molecular Wheels with Capsule and Tubular Supramolecular Architectures

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Computational studies of the magneto-structural correlations in a manganese dimer with Jahn–Teller distortions

Abstract: Inspired by the crystal structure of a MnIII dinuclear complex we obtained featuring both Jahn-Teller (JT) elongation and compression distortions, we have modelled a series of complex cations based on...

Cited by 2 publications

References 56 publications

Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes

Understanding the Exchange Interaction between Paramagnetic Metal Ions and Radical Ligands: DFT and Ab Initio Study on Semiquinonato Cu(II) Complexes

Self‐Assembly of four Ni16 Molecular Wheels with Capsule and Tubular Supramolecular Architectures

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Product

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Self‐Assembly of four Ni₁₆ Molecular Wheels with Capsule and Tubular Supramolecular Architectures