Ab Initio (Density Functional) Study of the Exchange Coupling Constant in Di-μ-oxo-Bridged Copper(II) Dimers:  A Valence Bond/Broken Symmetry Approach

2000 ◽  
Vol 104 (10) ◽  
pp. 2091-2097 ◽  
Author(s):  
Catherine Blanchet-Boiteux ◽  
Jean-Marie Mouesca
Keyword(s):  
Ab Initio ◽  
Exchange Coupling ◽  
Density Functional ◽  
Valence Bond ◽  
Broken Symmetry ◽  
Functional Study ◽  
Coupling Constant ◽  
Density Functional Study ◽  
Symmetry Approach ◽  
Broken Symmetry Approach

scholarly journals Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes

2020 ◽  
pp. 71-71
Author(s):  
Matija Zlatar ◽  
Filip Vlahovic ◽  
Dragana Mitic ◽  
Mario Zlatovic ◽  
Maja Gruden
Keyword(s):  
Magnetic Properties ◽  
Exchange Coupling ◽  
Density Functional ◽  
Coupling Constants ◽  
Antiferromagnetic Coupling ◽  
Binuclear Complexes ◽  
Coupling Constant ◽  
Symmetry Approach ◽  
Experimental Values ◽  
Broken Symmetry Approach

In the present work, we examine the magnetic properties of 8 "endto-end" thiocyanato, and 3 "end-to-end" cyanato double bridged Ni(II) binuclear complexes. Thiocyanato complexes are weakly ferromagnetic. Cyanato bridged complexes exhibit weak antiferromagnetic coupling. Therefore, it is a challenge for computational chemistry to calculate the exchange coupling constant in these systems accurately. 17 different Density Functional Approximations with different flavors are used to find the method of choice to study magnetic properties in binuclear Ni(II) complexes within the Broken-Symmetry approach. It is found that M06-2X and PWPB95 performed the best compared to experimental values for the entire set of examined complexes. Furthermore, the magneto-structural correlation rationalizes the results.

Exchange coupling in µ-aqua:µ-oxo vs. di-µ-hydroxo dinuclear Cu(ii) compounds: a density functional study

2005 ◽  
pp. 2624 ◽  
Author(s):  
Antonio Rodríguez-Fortea ◽  
Eliseo Ruiz ◽  
Santiago Alvarez ◽  
Pere Alemany
Keyword(s):  
Exchange Coupling ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Ab-initio density functional study of defect-free and defective CdO

2005 ◽  
Vol 2 (10) ◽  
pp. 3548-3551 ◽  
Author(s):  
R. Ferro ◽  
J. A. Rodríguez ◽  
M. Verstraete ◽  
V. Solomko ◽  
P. Bertrand
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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