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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Magnetic anisotropy and exchange coupling in a family of isostructural FeIII2LnIII2 complexes
Amer Baniodeh,Yanhua Lan,Ghenadie Novitchi,Valeriu Mereacre,A. A. Sukhanov,Marilena Ferbinteanu,Violeta K. Voronkova,Christopher E. Anson,Annie K. Powell +8 more
TL;DR: It is shown that the low-temperature spectra of compounds 3, 6 and 8 are determined by magnetic properties of rare-earth ions and the dipole-dipole interactions between the Ln(III) ions.
Journal ArticleDOI
Charge Distribution in Bis-Dioxolene Radical Metal Complexes. Synthesis and DFT Characterization of Dinuclear Co(III) and Cr(III) Complexes with a Mixed-Valent, S = 1/2 Semiquinone-Catecholate Ligand
Alessandro Bencini,Claude A. Daul,A. Dei,Fabio Mariotti,Hyoyoung Lee,David A. Shultz,Lorenzo Sorace +6 more
TL;DR: The results unambiguously suggest that the tripositive dimetal cations can be described as containing a fully delocalized bis-dioxolene trinegative radical ligand (Cat-Sq) bridging two tripositive metal cations.
Journal ArticleDOI
Synthesis, characterization and catalytic activity of copper(II) complexes containing a redox-active benzoxazole iminosemiquinone ligand
S. Esmael Balaghi,Elham Safaei,Linus Chiang,Edwin W. Y. Wong,Didier Savard,Ryan M. Clarke,Tim Storr +6 more
TL;DR: Electrochemical studies of the complexes demonstrate both a quasi-reversible reduction and oxidation process for the Cu complexes, and magnetic susceptibility measurements indicate that both complexes are diamagnetic due to antiferromagnetic coupling between the d(9) Cu(II) centre and iminosemiquinone ligand radical.
Journal ArticleDOI
High-spin S = 2 ground state aminyl tetraradicals.
Andrzej Rajca,Arnon Olankitwanit,Ying Wang,Przemysław J. Boratyński,Maren Pink,Suchada Rajca +5 more
TL;DR: The most sterically shielded tetraradical 5 in 2-MeTHF has a half-life of 1 h at room temperature; the product of its decay is the corresponding tetraamine, suggesting that the hydrogen atom abstraction from the solvent is primarily responsible for the decomposition of the tetrarADical.
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.