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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Very Strongly Ferromagnetically Coupled Diradicals from Mixed Radical Centers: Nitronyl Nitroxide Coupled to Oxoverdazyl via Polyene Spacers
TL;DR: This work predicts extremely large and positive intramolecular magnetic exchange coupling constants (J) for coupled diradicals constructed from nitronyl nitroxide and oxoverdazyl (o-VER), and finds the absolute magnitude of the coupling constant decreases with the increase in the length of the spacer.
Journal ArticleDOI
[1,2,5]Selenadiazolo[3,4-c][1,2,5]thiadiazole and [1,2,5]Selenadiazolo[3,4-c][1,2,5]thiadiazolidyl – A Synthetic, Structural, and Theoretical Study
Irina Yu. Bagryanskaya,Yuri V. Gatilov,Nina P. Gritsan,Nina P. Gritsan,Vladimir N. Ikorskii,Irina G. Irtegova,Anton V. Lonchakov,Enno Lork,Ruediger Mews,Victor I. Ovcharenko,Nikolay A. Semenov,Nadezhda V. Vasilieva,Andrey V. Zibarev,Andrey V. Zibarev +13 more
TL;DR: In this paper, a new heterocyclic system, namely [1, 2, 5]selenadiazolo[3, 4-c][1,2,5]thiadiazole (1), has been prepared in 60% yield by the 1:1 condensation of 3,4-diamino-1 2,5-thiadiadiazoles (4) with SeCl4 in the presence of pyridine.
Journal ArticleDOI
Synthesis and Characterization of a Stable High-Valent Cobalt Carbene Complex
James A. Bellow,Sebastian A. Stoian,Johan van Tol,Andrew Ozarowski,Richard L. Lord,Stanislav Groysman +5 more
TL;DR: Structural, spectroscopic, and theoretical studies demonstrate that Co(OR)2(═C Ph2) has significant high-valent Co(IV)═CPh2 character with non-negligible spin density on the carbene moiety.
Journal ArticleDOI
Counterintuitive Mechanisms of the Addition of Hydrogen and Simple Olefins to Heavy Group 13 Alkene Analogues
Christine A. Caputo,Juha Koivistoinen,Jani O. Moilanen,Jessica N. Boynton,Heikki M. Tuononen,Philip P. Power +5 more
TL;DR: Calculations on the reaction of propene with ArAlAlAr show that, in contrast to the digallenes, addition involves an open-shell transition state consistent with the higher singlet diradical character of dialuminenes.
Journal ArticleDOI
Synthesis, structure, magnetic properties and theoretical calculations of methoxy bridged dinuclear iron(III) complex with hydrazone based O,N,N-donor ligand
Rahman Bikas,Hassan Hosseini-Monfared,Giorgio Zoppellaro,Radovan Herchel,Jiri Tucek,Anita M. Owczarzak,Maciej Kubicki,Radek Zboril +7 more
TL;DR: A novel coordination compound which mimics non-heme binuclear proteins was synthesized from the Schiff-base ligand HL = (E)-N′-(phenyl(pyridin-2-yl)methylene)isonicotinohydrazide, and it was demonstrated that two methoxide groups act as bridging units for oxidized iron (Fe3+).
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.