Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
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TLDR
In this paper, a single configuration model containing nonorthogonal magnetic orbitals is developed to represent the important features of the antiferromagnetic state of a transition metal dimer.Abstract:
A single configuration model containing nonorthogonal magnetic orbitals is developed to represent the important features of the antiferromagnetic state of a transition metal dimer. A state of mixed spin symmetry and lowered space symmetry is constructed which has both conceptual and practical computational value. Either unrestricted Hartree–Fock theory or spin polarized density functional theory, e.g., Xα theory, can be used to generate the mixed spin state wave function. The most important consequence of the theory is that the Heisenberg exchange coupling constant J can be calculated simply from the energies of the mixed spin state and the highest pure spin multiplet.read more
Citations
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Journal ArticleDOI
Ligand‐Centered Redox Activity in Cobalt(II) and Nickel(II) Bis(phenolate)–Dipyrrin Complexes
Amélie Kochem,Linus Chiang,Benoit Baptiste,Christian Philouze,Nicolas Leconte,Olivier Jarjayes,Tim Storr,Fabrice Thomas +7 more
TL;DR: One for all: a trianionic ligand containing the biologically relevant moieties phenolate and porphyrin was designed and synthesized and affords an unprecedented and highly stable hybrid porphyrsinyl-phenoxyl radical bound to the metal center.
Journal ArticleDOI
Analysis of the Spin Lattice Model for the Spin-Gapped Layered Compounds Na3Cu2SbO6 and Na2Cu2TeO6 on the Basis of Electronic Structure Calculations
Hyun-Joo Koo,Myung-Hwan Whangbo +1 more
TL;DR: The spin lattice model for the spin-gapped layered magnetic solids Na3Cu2SbO6 and Na2Cu2TeO6 was examined by evaluating the three spin exchange interactions of their Cu2MO6 layers in terms of spin dimer analysis based on extended Hückel tight binding calculations and mapping analysis based upon first principles density functional theory electronic band structure calculations.
Journal ArticleDOI
Electronic Structures of the [V(tbpy)3]z (z = 3+, 2+, 0, 1−) Electron Transfer Series
TL;DR: The electron transfer series of complexes [V((t)bpy)(3)](z) has been synthesized and spectroscopically characterized with the exception of the monocationic species and it is unequivocally shown that the electronic structure of complexes is best described as the neutral and monoanionic members.
Journal ArticleDOI
Access to a CuII–O–CuII Motif: Spectroscopic Properties, Solution Structure, and Reactivity
Peter Haack,Anne Kärgel,Claudio Greco,Jadranka Dokić,Beatrice Braun,Florian Felix Pfaff,Stefan Mebs,Kallol Ray,Christian Limberg +8 more
TL;DR: A complex with a rare Cu(II)-O-Cu(II) structural motif that is stable at room temperature, which allows its in-depth characterization by a variety of spectroscopic methods is reported.
Journal ArticleDOI
Introducing a new azoaromatic pincer ligand. Isolation and characterization of redox events in its ferrous complexes.
Pradip Ghosh,Subhas Samanta,Subhas Samanta,Suman K Roy,Serhiy Demeshko,Franc Meyer,Sreebrata Goswami +6 more
TL;DR: It is found that the 2,6-bis(phenylazo)pyridine ligand (L) is truly redox noninnocent and is capable of coordinating transition-metal centers in its neutral, monoanionic monoradical, and dianionic diradical forms.
References
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Journal ArticleDOI
New Approach to the Theory of Superexchange Interactions
TL;DR: In this article, the theory of indirect exchange in poor conductors is examined from a new viewpoint in which the $d$ (or $f$) shell electrons are placed in wave functions assumed to be exact solutions of the problem of a single $d-electron in the presence of the full diamagnetic lattice.
Journal ArticleDOI
Orbital interactions in metal dimer complexes
TL;DR: In this paper, the effect of geometrical distortions, electronegativity, and variation of substituents on the magnetic interaction in dimeric systems is examined in detail for singly bridged L,M-X-ML, (n = 3, 4, 5); Cu~C16~ and other doubly bridging species where the bridging ligands are halogens, OR, pyridine N-oxides, oxalate, squarate; and the acetate bridged dimers C u ~ (R C 0 0 ) 4.
Journal ArticleDOI
Quantum Theory of Many-Particle Systems. III. Extension of the Hartree-Fock Scheme to Include Degenerate Systems and Correlation Effects
TL;DR: In this paper, it was shown that if the total wave function is approximated by a projection of a single determinant, the description of the system may be reduced to the ordinary Hartree-Fock scheme treating this determinant.
Book ChapterDOI
Scattered-Wave Theory of the Chemical Bond
TL;DR: In the self-consistent field (SCF)-Xα scattered-wave model that is also a first-principle technique, there is no basis set problem because Schrodinger's equation for an Xα potential is numerically integrated as discussed by the authors.