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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Enantiopure tetranuclear iron(III) complexes using chiral reduced Schiff base ligands: synthesis, structure, spectroscopy, magnetic properties, and DFT studies.
TL;DR: Four new tetranuclear iron(III) complexes of formula [{Fe(L)(2)}(3)Fe], 1-4, have been prepared by reacting [Fe(ClO(4))(3)]6H(2)O with H( 2)L in methanol, which crystallizes in enantiomeric pure form.
Journal ArticleDOI
Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects
TL;DR: The present study elucidate the underlying reaction mechanism through experimental and theoretical analyses of competitive kinetic oxygen isotope effects (KIEs) during catalytic turnover conditions and provides strong evidence for peroxymonosulfate binding being both the first irreversible and the highest transition state in the O2-evolution mechanism.
Journal ArticleDOI
Study of the Diradicaloid Character in a Prototypical Pancake‐Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex
TL;DR: The analysis of the interaction energies for the two systems in the singlet and the lowest triplet states and of the unpaired electron densities demonstrate the importance of diradical π bonding in addition to the conventional van der Waals interactions that occur in intermolecular interactions.
Journal ArticleDOI
Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations.
TL;DR: Ab initio calculations performed on a series of lanthanide encapsulated fullerenes reveal {DyOSc}@C82 to be one of the best host-guest pairs to offer a barrier height exceeding 1400 cm-1.
Journal ArticleDOI
Synthesis, characterization and cytotoxic activity of novel copper(II) complexes with aroylhydrazone derivatives of 2-Oxo-1,2-dihydrobenzo[h]quinoline-3-carbaldehyde
Eswaran Ramachandran,Valentina Gandin,Roberta Bertani,Paolo Sgarbossa,Karuppannan Natarajan,Nattamai Bhuvanesh,Alfonso Venzo,Alfonso Zoleo,Antonella Glisenti,Alessandro Dolmella,Alberto Albinati,Cristina Marzano +11 more
TL;DR: A comparative analysis of the cytotoxic effect of the compounds on a panel of human cancer cell lines showed that the copper complexes exhibited in vitro antitumor activity significantly higher than that of the free ligands and also of cisplatin.
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.