Tetranuclear Cu(II) and Ni(II) complexes with 1,3,5-triketone ligands: A quantum-chemical simulation of exchange interactions

Tetranuclear Cu(II) and Ni(II) complexes with 1,3,5-triketone ligands: A quantum-chemical... A series of tetranuclear copper and nickel coordination compounds based on 1,3,5-triketone ligands is calculated using the B3LYP/6-31G(d,p) method of the density functional theory. The antiferromagnetic exchange is predicted to be in all studied complexes, regardless of the type of the metal, the size of linker groups, and the presence of additional solvent (pyridine) molecules. The Ni(II) complexes are characterized by weak exchange interactions, which makes it possible to consider them as candidates for the development of spin qubits. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Coordination Chemistry Springer Journals

Tetranuclear Cu(II) and Ni(II) complexes with 1,3,5-triketone ligands: A quantum-chemical simulation of exchange interactions

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Publisher
Springer Journals
Copyright
Copyright © 2015 by Pleiades Publishing, Ltd.
Subject
Chemistry; Physical Chemistry; Inorganic Chemistry
ISSN
1070-3284
eISSN
1608-3318
D.O.I.
10.1134/S1070328415080060
Publisher site
See Article on Publisher Site

Abstract

A series of tetranuclear copper and nickel coordination compounds based on 1,3,5-triketone ligands is calculated using the B3LYP/6-31G(d,p) method of the density functional theory. The antiferromagnetic exchange is predicted to be in all studied complexes, regardless of the type of the metal, the size of linker groups, and the presence of additional solvent (pyridine) molecules. The Ni(II) complexes are characterized by weak exchange interactions, which makes it possible to consider them as candidates for the development of spin qubits.

Journal

Russian Journal of Coordination ChemistrySpringer Journals

Published: Aug 1, 2015

References

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