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

Exchange Coupling in Oxalato-Bridged Copper(II) Binuclear Compounds: A Density Functional Study

1998 ◽  
Vol 4 (3) ◽  
pp. 476-484 ◽  
Author(s):  
Joan Cano ◽  
Pere Alemany ◽  
Santiago Alvarez ◽  
Michel Verdaguer ◽  
Eliseo Ruiz
Keyword(s):  
Exchange Coupling ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Molecular and electronic structure of 1,2-disilacyclobutabenzenes. Ab initio molecular orbital and density functional study

1996 ◽  
Vol 524 (1-2) ◽  
pp. 107-114 ◽  
Author(s):  
M. Eckert-Maksic´ ◽  
Z. Glasovac ◽  
M. Hodosˇcˇek ◽  
A. Lesar ◽  
Z.B. Maksic´
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Molecular And Electronic Structure

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

Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study

2001 ◽  
Vol 7 (3) ◽  
pp. 627-637 ◽  
Author(s):  
Antonio Rodríguez-Fortea ◽  
Pere Alemany ◽  
Santiago Alvarez ◽  
Eliseo Ruiz
Keyword(s):  
Exchange Coupling ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Dinuclear Copper

Density Functional Study of Exchange Coupling Constants in Single-Molecule Magnets: The Fe8 Complex

2005 ◽  
Vol 11 (16) ◽  
pp. 4767-4771 ◽  
Author(s):  
Eliseo Ruiz ◽  
Joan Cano ◽  
Santiago Alvarez
Keyword(s):  
Single Molecule ◽  
Exchange Coupling ◽  
Density Functional ◽  
Coupling Constants ◽  
Functional Study ◽  
Single Molecule Magnets ◽  
Density Functional Study

29Si NMR Chemical Shifts of Siloxanes: Ab Initio and Density Functional Study

2008 ◽  
pp. 334-338
Author(s):  
Georgios Tsantes ◽  
Norbert Auner ◽  
Thomas Mller
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Chemical Shifts ◽  
Functional Study ◽  
29Si Nmr ◽  
Density Functional Study ◽  
Nmr Chemical Shifts
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