Quantum-chemical modeling of exchange coupling in the magnetic sublattice of bifunctional compounds containing heterometallic complexes of 3d and 4d metals ... View Full Text


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Article Info

DATE

2016-12-28

AUTHORS

Sergey M. Aldoshin, Konstantin V. Bozhenko, Andrey N. Utenyshev

ABSTRACT

To find components of the magnetic sub-lattice of bi-functional compounds with maximum ferromagnetic exchange coupling, quantum-chemical calculations of complexes [(L)2M1III(L)M2II(L)2]5- are performed (M1III and M2II are tri- and divalent atoms of 3d and 4d transition metals M1III (Cr, Mo) and M2II (Ni, Co, Tc, Ru, Rh, Pd), L is dithiooxamide or oxalate). Calculations of the geometric structure of the complex are performed at the B3LYP/LANL2DZ level and calculations of J constants are performed at the B3LYP/TZV level. The replacement of a divalent atom of 3d metal by a divalent atom of 4d metal leads to an increase of J, whereas the replacement of a trivalent atom of 3d metal by a trivalent atom of 4d metal does not change the value of J. It is concluded that there is a correlation of J with a total change in the spin density on the M1III and M2II metals in the complexes compared to the M13+ and M22+ isolated cations.GRAPHICAL ABSTRACTQuantum-chemical modeling of exchange coupling in the magnetic su-blattice of bi-functional compounds containing heterometallic complexes of 3d and 4d metals with oxalate and dithiooxamide ligands.Sergey M. Aldoshin, KonstantinV. Bozhenko, Andrey N. Utenyshev,By means of DFT calculations of the complexes [(L)2M1III(L)M2II(L)2]5- it is found that there is a correlation of the exchange coupling constant J (red line) with the absolute value of total SD changes in the metals when moving from isolated cations M13+ and M22+ to complexes. This fact clarifies yet another aspect of the physical meaning of J. More... »

PAGES

965-974

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11224-016-0900-0

DOI

http://dx.doi.org/10.1007/s11224-016-0900-0

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1042482027


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