Journal ArticleDOI
Valence bond description of antiferromagnetic coupling in transition metal dimers
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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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Cobalt complexes of redox noninnocent azo-aromatic pincers. Isolation, characterization, and application as catalysts for the synthesis of quinazolin-4(3H)-ones
TL;DR: Mechanistic investigations revealed that both cobalt and the arylazo scaffold act synergistically during catalysis, exploring the potential of these complexes as catalysts for the synthesis of pharmaceutically important organic compounds via the functionalization of alcohols.
Journal ArticleDOI
Theoretical Study of Spin-State and Redox Multistability in an Iron [2×2] Grid Complex
TL;DR: In this paper, the origin of spin crossover pathways in the iron molecular grid with pyrazole-based bridging ligands displaying spin-state and oxidation-state multistability was investigated.
Journal ArticleDOI
Density functional theory study of magnetic coupling in the Gd12O18 cluster.
TL;DR: This work reveals that in the ground state of the cluster the antiferromagnetic coupling between adjacent Gd (4f(7)) spins is preferred energetically, in contrast to a recent prediction made by Pedersen and Ojamae but is consistent with recent experimental observations.
Journal ArticleDOI
Metal−Metal Bonding in M2Cl6(H2PCH2PH2)2, M2Cl6(PH3)4, and M2Cl104- (M = Cr, Mo, W) Edge-Shared Dimer Systems
TL;DR: In this article, a density functional theory is used to determine the electronic structures, geometries, and periodic trends in metal-metal bonding in the homo- and heterobimetallic d(3)d(3)-edge-shared systems.
Journal ArticleDOI
One- and Two-Electron Reduced 1,2-Diketone Ligands in [ZnII(L•)2(Et2O)], [CoII(L•)2(Et2O)], and Na2(Et2O)4[CoII(LRed)2]
TL;DR: These complexes corroborate the notion that acyclic 1,2-diketones are redox noninnocent ligands and are corroborated by broken-symmetry density functional theory calculations using the B3LYP functional.
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.