Intra-molecular magnetic exchange interaction in the tripyridinium bis[tetrachloroferrate(iii)] chloride molecular magnet: a broken symmetry-DFT study

2015 ◽  
Vol 17 (29) ◽  
pp. 19119-19125 ◽  
Author(s):  
F. Baniasadi ◽  
M. M. Tehranchi ◽  
M. B. Fathi ◽  
N. Safari ◽  
V. Amani
Keyword(s):  
Magnetic Coupling ◽  
Dft Method ◽  
Broken Symmetry ◽  
Molecular Magnet ◽  
Coupling Constant ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange ◽  
Electronic Spin ◽  
Density Maps ◽  
Magnetic Coupling Constant

A superexchange interaction path between Fe–Fe in (FeCl4)2(py·H)3Cl is illustrated making use of electronic spin density maps (ESDM) and the magnetic coupling constant is calculated using the BS-DFT method as JFe–Fe = 13.2062 kJ mol−1.

Theoretical insights into the origin of magnetic exchange and magnetic anisotropy in {ReIV–MII} (M = Mn, Fe, Co, Ni and Cu) single chain magnets

2016 ◽  
Vol 45 (19) ◽  
pp. 8201-8214 ◽  
Author(s):  
Saurabh Kumar Singh ◽  
Kuduva R. Vignesh ◽  
Velloth Archana ◽  
Gopalan Rajaraman
Keyword(s):  
Magnetic Anisotropy ◽  
Exchange Interaction ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Single Chain ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange ◽  
Single Chain Magnets

Density functional calculations have been performed on a series of {ReIV–MII} (M = Mn(1), Fe(2), Co(3), Ni(4), Cu(5)) complexes to compute the magnetic exchange interaction between the ReIV and MII ions, and understand the mechanism of magnetic coupling in this series.

The Ground State in Tris(acetylacetonato)ruthenium(III) from Low-Temperature Single-Crystal Magnetic Properties

1998 ◽  
Vol 51 (3) ◽  
pp. 229 ◽  
Author(s):  
Philip A. Reynolds ◽  
Brian N. Figgis ◽  
Boujemaa Moubaraki ◽  
Keith S. Murray
Keyword(s):  
Ground State ◽  
Field Model ◽  
Ligand Field ◽  
Spin Orbit Coupling ◽  
Coupling Constant ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange ◽  
Structural Details ◽  
Ligand Field Parameter ◽  
Good Agreement

The magnetic susceptibilities of tris(acetylacetonato)ruthenium(III) have been measured between 2·5 and 300 K along the a, b, c, and a* axis directions, together with the magnetizations along the same directions up to a magnetic field of 5 T. There is a small amount of magnetic exchange interaction apparent below 10 K, with Weiss constants up to –0·35 K and the magnetization is fitted with exchange integrals up to –0·38 K in magnitude. A pathway for magnetic exchange in terms of a pair of symmetry-related Ru(acac) rings lying parallel and close is obvious from the structure. The susceptibility results above 10 K have been interpreted in terms of a four-parameter ligand field model (CF1) operating on the ground 2T2g term of the d5 configuration. The t2g orbitals are found to be split by 475 cm-1 by a dominant trigonal symmetry component and then by –50 cm-1 by a subsidiary rhombic component. The single-electron spin-orbit coupling constant is 875 cm-1 and the orbital angular momentum reduction parameter is 0·7. The g-values deduced for the ground Kramers doublet are not in good agreement with those from e.s.r. experiments, but rather better agreement is found for closely allied ligand field parameter sets (CF2) which can fit the susceptibilities at particular temperatures but do not reproduce their temperature dependence well. Consideration of the variation of structural details with temperature indicate that, in fact, the CF2 sets may be more realistic.

Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(ii) site of multicopper oxidases

2016 ◽  
Vol 18 (27) ◽  
pp. 18365-18380 ◽  
Author(s):  
Lorenzo Tenti ◽  
Daniel Maynau ◽  
Celestino Angeli ◽  
Carmen J. Calzado
Keyword(s):  
Low Cost ◽  
Valence Bond ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Coupling Constant ◽  
Multicopper Oxidases ◽  
Valence Bond Theory ◽  
Bond Theory ◽  
Rational Evaluation ◽  
Magnetic Coupling Constant

A new perturbative + variational strategy: a low-cost, quantitative and rational evaluation of the magnetic coupling constant in complex systems.

Change in torque transmitted by a standard magnetic coupling with the same overall dimensions, depending on the grade of permanent magnet and its dimensions

2021 ◽  
pp. 30-34
Author(s):  
Keyword(s):  
Permanent Magnet ◽  
Permanent Magnets ◽  
Magnetic Coupling ◽  
Coupling Constant ◽  
Air Gaps ◽  
Neodymium Iron Boron ◽  
Magnetic Couplings ◽  
Magnetic Coupling Constant

The possibility of changing the torque transmitted by a cylindrical magnetic coupling, depending on the brand of a high-coercive permanent magnet — neodymium— iron—boron, samarium—cobalt is considered. Using the example of standard magnetic couplings with a diameter of 133 mm for magnets and air gaps between the half couplings for magnets of 5 and 7 mm, the change in the torque transmitted by the magnetic coupling without changing its overall dimensions is shown. Varying the torque of the magnetic coupling is possible by changing the shape, size and grade of permanent magnets while keeping the same number of magnets in each of the half-couplings of the magnetic coupling constant. Keywords; magnetic coupling, permanent magnet, number of magnets. [email protected]

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