Magnetic exchange cooperative effect of the bridges in μ-hydroxo and μ-acetato bridged chromium(III) dimers: a density functional theory coupling the broken-symmetry approach

2002 ◽  
Vol 364 (5-6) ◽  
pp. 475-483 ◽  
Author(s):  
Qinghua Ren ◽  
Zhida Chen ◽  
Lei Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Cooperative Effect ◽  
Broken Symmetry ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Symmetry Approach ◽  
Broken Symmetry Approach

Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings

2020 ◽  
Vol 224 ◽  
pp. 201-226
Author(s):  
Anja Massolle ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Broken Symmetry ◽  
Easy Access ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Spin Densities

Subsystem DFT allows easy access to spin densities for arbitrary broken-symmetry states of radical aggregates.

MAGNETIC EXCHANGE IN POLYNUCLEAR TRANSITION METAL SYSTEM: AB INITIO CASPT2 AND DENSITY FUNCTIONAL THEORY STUDY ON TRIANGULAR COPPER(II) COMPLEXES

2006 ◽  
Vol 05 (spec01) ◽  
pp. 501-514 ◽  
Author(s):  
HAIYAN WEI ◽  
ZHIDA CHEN
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Exchange Interactions ◽  
Coupling Constants ◽  
Magnetic Exchange ◽  
Functional Theory ◽  
Symmetry Approach ◽  
Spin Electronic

The magnetic exchange interactions for five representative triangular Copper(II) complexes: antiferromagnetic Cu 3( TiPB )6 (1), [ Cu 3(μ3- OH )( aaat )3( H 2 O )3]2+ (2), [ PPN ]2 [ Cu 3(μ3- O )(μ- pz )3 Cl 3] (3), [ PPN ][ Cu 3(μ3- OH )(μ- pz )3 Cl 3] (4) and ferromagnetic [ Cu 3(2- CH 3 C 6 H 4 CO 2)4{( C 2 H 5)2 NC 2 H 4 O }2 H 2 O ] (5) are investigated by using density functional theory combined with broken-symmetry approach (DFT-BS) and ab initio CASPT2 method. Our calculated results show that DFT-BS has remarkable dependence on the particular chosen XC functionals and is system-dependent, while the calculations at CASPT2 level of theory are able to give the accurate magnetic coupling constants. Qualitatively, the two theoretical methods reproduce consistently the linear correlation between the magnetic coupling constants and the departure of the (μ3- O ) oxygen atom from the { Cu3 } plane in the complexes (3) and (4). Spin population analyses reveal that the DFT-BS method overestimates the spin electronic delocalization from the Cu(II) center to the bridging ligands.

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