Broken symmetry approach to calculation of exchange coupling constants for homobinuclear and heterobinuclear transition metal complexes

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199910)20:13<1391::aid-jcc6>3.0.co;2-j ◽

1999 ◽

Vol 20 (13) ◽

pp. 1391-1400 ◽

Author(s):

Eliseo Ruiz ◽

Joan Cano ◽

Santiago Alvarez ◽

Pere Alemany

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Coupling Constants ◽

Broken Symmetry ◽

Symmetry Approach ◽

Broken Symmetry Approach

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Broken Symmetry Approach to Magnetic Properties of Oligonuclear Transition-Metal Complexes: Application to Hyperfine Tensors of Mixed-Valence Manganese Compounds

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b05806 ◽

2018 ◽

Vol 123 (13) ◽

pp. 7717-7730 ◽

Author(s):

Christine Mehlich ◽

Christoph van Wüllen

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Mixed Valence ◽

Broken Symmetry ◽

Symmetry Approach ◽

Manganese Compounds ◽

Broken Symmetry Approach

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Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT

The Journal of Physical Chemistry A ◽

10.1021/jp900752p ◽

2009 ◽

Vol 113 (24) ◽

pp. 6751-6755 ◽

Author(s):

Peter Comba ◽

Sascha Hausberg ◽

Bodo Martin

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Coupling Constants

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ChemInform Abstract: MAGNETIC EXCHANGE IN TRANSITION METAL COMPLEXES. 12. CALCULATION OF CLUSTER EXCHANGE COUPLING CONSTANTS WITH THE Xα-SCATTERED WAVE METHOD

Chemischer Informationsdienst ◽

10.1002/chin.198015002 ◽

1980 ◽

Vol 11 (15) ◽

Author(s):

A. P. GINSBERG

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Scattered Wave ◽

Coupling Constants ◽

Wave Method ◽

Magnetic Exchange ◽

Cluster Exchange

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About the calculation of exchange coupling constants in polynuclear transition metal complexes

Journal of Computational Chemistry ◽

10.1002/jcc.10257 ◽

2003 ◽

Vol 24 (8) ◽

pp. 982-989 ◽

Author(s):

Eliseo Ruiz ◽

Antonio Rodríguez-Fortea ◽

Joan Cano ◽

Santiago Alvarez ◽

Pere Alemany

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Coupling Constants

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Magnetic exchange in transition metal complexes. 12. Calculation of cluster exchange coupling constants with the X.alpha.-scattered wave method

Journal of the American Chemical Society ◽

10.1021/ja00521a020 ◽

1980 ◽

Vol 102 (1) ◽

pp. 111-117 ◽

Author(s):

A. P. Ginsberg

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Scattered Wave ◽

Coupling Constants ◽

Wave Method ◽

Magnetic Exchange ◽

Cluster Exchange

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Magnetic exchange coupling in transition metal complexes with bidentate bridging ligands: a quantum chemical study

Russian Chemical Bulletin ◽

10.1007/s11172-011-0164-1 ◽

2011 ◽

Vol 60 (6) ◽

pp. 1040-1044 ◽

Author(s):

D. V. Korchagin ◽

A. N. Utenyshev ◽

K. V. Bozhenko ◽

N. A. Sanina ◽

S. M. Aldoshin

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Quantum Chemical ◽

Exchange Coupling ◽

Quantum Chemical Study ◽

Chemical Study ◽

Magnetic Exchange ◽

Bridging Ligands ◽

Magnetic Exchange Coupling

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Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods

10.1002/chin.200526174 ◽

2005 ◽

Vol 36 (26) ◽

Author(s):

Eliseo Ruiz

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Theoretical Study ◽

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ChemInform Abstract: EXCHANGE INTERACTION IN MULTINUCLEAR TRANSITION-METAL COMPLEXES. 5. THROUGH-BOND EXCHANGE COUPLING IN CU2A(CH3COO)2.2CH3OH (A2- = ANION OF N,N′-BIS(2-((O-HYDROXYBENZHYDRYLIDENE)AMINO)ETHYL)PIPERAZINE)

Chemischer Informationsdienst ◽

10.1002/chin.198445310 ◽

1984 ◽

Vol 15 (45) ◽

Author(s):

B. CHIARI ◽

O. PIOVESANA ◽

T. TARANTELLI ◽

P. F. ZANAZZI

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Exchange Interaction ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Abstract Exchange

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Metal-ligand exchange coupling in transition-metal complexes

Chemical Reviews ◽

10.1021/cr00005a009 ◽

1991 ◽

Vol 91 (5) ◽

pp. 813-822 ◽

Author(s):

Marshall G. Cory ◽

Michael C. Zerner

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Ligand Exchange ◽

Exchange Coupling ◽

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Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

The Journal of Chemical Physics ◽

10.1063/1.1999631 ◽

2005 ◽

Vol 123 (7) ◽

pp. 074102 ◽

Author(s):

Eliseo Ruiz ◽

Antonio Rodríguez-Fortea ◽

Javier Tercero ◽

Thomas Cauchy ◽

Carlo Massobrio

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Density Functional ◽

Basis Set ◽

Functional Theory ◽

Theory Comparison

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