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
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Unconventional singlet fission materials.
TL;DR: Singlet fission (SF) is a photophysical downconversion pathway, in which a singlet excitation transforms into two triplet excited states, and it constitutes an exciton multiplication generation process, which is currently at the focal point for future integration into solar energy conversion devices.
Journal ArticleDOI
5,14-Diaryldiindeno[2,1- f:1',2' -j]picene: A New Stable [7]Helicene with a Partial Biradical Character.
Ya Chu Hsieh,Cheng Feng Wu,Yi-Ting Chen,Chia Te Fang,Chi Shin Wang,Chia Hsin Li,Liang Yu Chen,Mu Jeng Cheng,Chu-Chen Chueh,Pi-Tai Chou,Yao‐Ting Wu +10 more
TL;DR: 5,14-Diaryldiindeno[2,1- f:1',2' -j]picene (DDP, 1), a thermally and chemically stable helical arene, can be prepared from 1,4-bis[2-(arylethynyl)phenyl]benzene in four synthetic steps.
Journal ArticleDOI
Coordinatively Unsaturated Metal–Organic Frameworks M3(btc)2 (M = Cr, Fe, Co, Ni, Cu, and Zn) Catalyzing the Oxidation of CO by N2O: Insight from DFT Calculations
Sombat Ketrat,Thana Maihom,Sippakorn Wannakao,Michael Probst,Somkiat Nokbin,Jumras Limtrakul +5 more
TL;DR: The results indicate the important role of charge transfer for the N-O bond breaking in N2O and some relationships between the activation energy and orbital properties like HOMO energies and the spin densities of the metals at the active sites of the MOFs.
Journal ArticleDOI
Towards a better understanding of the magnetic interactions within m-phenylene alpha-nitronyl imino nitroxide based biradicals.
TL;DR: The values for the intramolecular interactions in the solid state are in good agreement with those found for the isolated molecules, and indicate that the triplet state is the ground state for such biradicals, except when the imidazolyl cycles are orthogonal to the phenyl ring.
Journal ArticleDOI
The first tyrosyl radical intermediate formed in the S2-S3 transition of photosystem II
TL;DR: Quantum chemical calculations demonstrate that both isomeric forms of the S2 state, the open and closed cubane isomers, can form states with an oxidized YZ˙ residue without prior deprotonation of the Mn4CaO5 cluster.
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.