Magnetic Exchange Interactions in Oxo-Bridged Diiron(III) Systems:  Density Functional Calculations Coupling the Broken Symmetry Approach

2001 ◽  
Vol 105 (42) ◽  
pp. 9710-9716 ◽  
Author(s):  
Zhida Chen ◽  
Zhitao Xu ◽  
Lei Zhang ◽  
Feng Yan ◽  
Zhenyang Lin
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Exchange Interactions ◽  
Broken Symmetry ◽  
Magnetic Exchange ◽  
Symmetry Approach ◽  
Broken Symmetry Approach

Density Functional Calculations of Magnetic Exchange Interactions in Polynuclear Transition Metal Complexes

1997 ◽  
Vol 36 (22) ◽  
pp. 5022-5030 ◽  
Author(s):  
Alessandro Bencini ◽  
Federico Totti ◽  
Claude A. Daul ◽  
Karel Doclo ◽  
Piercarlo Fantucci ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Exchange Interactions ◽  
Magnetic Exchange

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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