Journal ArticleDOI
Is [Cu3(L2)Cl2]2+ a molecule with geometrically spin frustration? DFT study on magnetic competing interaction in hetero-bridged tricopper(II) complex
TLDR
In this paper, the theoretical calculations on magnetic exchange interaction of the hetero-bridged tricopper (II) complex [Cu 3 (L 2 )Cl 2 ] 2+ and a related binuclear copper(II) model are carried out by using the density functional theory combined with the broken-symmetry approach.Abstract:
The theoretical calculations on magnetic exchange interaction of the hetero-bridged tricopper(II) complex [Cu 3 (L 2 )Cl 2 ] 2+ and a related binuclear copper(II) model are carried out by using the density functional theory combined with the broken-symmetry approach. Meanwhile, one strategy computationally, so called isolated magnetic pair approach, is suggested to explore the spin frustration from geometry topology in poly-nuclear magnetic systems. It is found that the ferromagnetic coupling ( J 2 >0) of Cu1–Cu3 pair bridged by double μ–Cl ligands, in nature, is intrinsic, not resulted from geometrically spin frustration in the hetero-bridged tricopper(II) studied. However, in the whole molecule exist two competing contributions of antiferromagnetic and ferromagnetic coupling, and the antiferromagnetic coupling ( J 1 ) from Cu1–(μ–OR)–Cu2 and Cu2–(μ–OR)–Cu3 pairs dominates the magnetic behavior of the whole molecular system. On the other hand, the variation of J 1 / J 2 ratio affects significantly on magnetic properties of the system. The calculated effective magnetic moment μ eff of 2.26 μ B at the OPerdew functional level is compared to experimentally observation of 2.70 μ B in the solution. The briefly analysis of molecular magnetic orbitals demonstrated that the two local magnetic orbitals on Cu1 and Cu3 ions are orthogonal each other, and primarily responsible for the intrinsic ferromagnetic coupling between Cu1–(μ–Cl) 2 –Cu3. By comparison of spin population distributions for the Cu-triad and Cu-dimer the validity of the isolated magnetic pair approach is confirmed.read more
Citations
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Two Molecular Tapes Consisting of Serial or Parallel Azido‐Bridged Eight‐Membered Copper Rings
Journal ArticleDOI
Theoretical investigation on triagonal symmetry copper trimers: magneto-structural correlation and spin frustration.
TL;DR: According to the analysis of the molecular orbitals and the variation of the spin-state energies versus the ratio of the magnetic coupling constants, it is found that there exists spin frustration phenomenon in these complexes.
Journal ArticleDOI
Broken symmetry approach and density functional theory calculations for heterospin system consisting of copper(II) and aminoxyl radicals
TL;DR: In this article, the authors investigated the magnetic properties of metal-radical heterospin system with 3-and 4-noxyl-tert-butylamino (pyridines) complexes.
Journal ArticleDOI
From magnetic molecules to magnetic solids: An ab initio expertise
Boris Le Guennic,Vincent Robert +1 more
TL;DR: The efficiency of ab initio wave function based methods is demonstrated using various systems characterized by the presence of open shells in this article, which can be rationalized by including in a hierarchical way the valence (i.e. non-dynamical) and dynamical correlation effects.
Journal ArticleDOI
Theoretical studies on vibrational spectra of some halides of Group IIB elements.
TL;DR: The vibrational spectra of Group IIB elements halides MX2 and their dimers M2X4 have been systematically investigated by ab initio RHF and B3LYP methods with LanL2MB, LanL 2DZ and SDD basis sets and the optimized geometries, calculated vibrational frequencies are evaluated via comparison with the experimental data.
References
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Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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