Influence of Solute−Solvent Hydrogen Bonding on Intramolecular Magnetic Exchange Interaction in Aminoxyl Diradicals: A QM/MM Broken-Symmetry DFT Study

2009 ◽  
Vol 113 (16) ◽  
pp. 5545-5548 ◽  
Author(s):  
Md. Ehesan Ali ◽  
Peter M. Oppeneer ◽  
Sambhu N. Datta
Keyword(s):  
Hydrogen Bonding ◽  
Exchange Interaction ◽  
Dft Study ◽  
Broken Symmetry ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange

Interplay between spin crossover and exchange interaction in iron(III) complexes

2009 ◽  
Vol 81 (8) ◽  
pp. 1357-1383 ◽  
Author(s):  
Roman Boča ◽  
Ivan Nemec ◽  
Ivan Šalitroš ◽  
Ján Pavlik ◽  
Radovan Herchel ◽  
...  
Keyword(s):  
Experimental Data ◽  
Magnetic Susceptibility ◽  
Exchange Interaction ◽  
Spin Crossover ◽  
Magnetic Measurements ◽  
Spin States ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange ◽  
Simultaneous Fitting ◽  
Polynuclear Metal Complexes

In the dinuclear and polynuclear metal complexes exhibiting the low-spin (LS) to high-spin (HS) transition, the spin-crossover phenomenon interferes with the magnetic exchange interaction. The latter manifests itself in forming spin-multiplets, which causes a possible overlap of the band originating in different reference spin states (LL, LH, HL, and HH). A series of dinuclear Fe(III) complexes has been prepared; the iron centers are linked by a bidentate bridge (CN-, and diamagnetic metallacyanates {Fe(CN)5(NO)}, {Ni(CN)4}, {Pt(CN)4}, and {Ag(CN)2}). Magnetic measurements confirm that the spin crossover proceeds on the thermal propagation. This information has been completed also by the Mössbauer spectral (MS) data. A theoretical model has been developed that allows a simultaneous fitting of all available experimental data (magnetic susceptibility, magnetization, HS mole fraction) on a common set of parameters.

Magnetic exchange interaction between π-electron radicals adsorbed on graphites

2000 ◽  
Vol 255 (2-3) ◽  
pp. 223-236 ◽  
Author(s):  
Nikolai Tyutyulkov ◽  
Fritz Dietz ◽  
Klaus Müllen
Keyword(s):  
Exchange Interaction ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange

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.

scholarly journals Short range magnetic exchange interaction favors ferroelectricity

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Xiangang Wan ◽  
Hang-Chen Ding ◽  
Sergey Y. Savrasov ◽  
Chun-Gang Duan
Keyword(s):  
Exchange Interaction ◽  
Short Range ◽  
Magnetic Exchange Interaction ◽  
Magnetic Exchange
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