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A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu–-Cu distances
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. Cherkasy National University, Ukraine.ORCID-id: 0000-0002-0716-3385
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi. Siberian Federal University, Russian Federation.
2017 (engelsk)Inngår i: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 491, s. 48-55Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Three recently synthesized copper(II) complexes with aroylhydrazones of trifluoroacetic and benzenecarboxylic acids (Dalton Trans., 2013, 42, 16878) have been computationally investigated by density functional theory within the broken symmetry approximation accounting for empirical dispersion corrections. A topological analysis of electron density distributions has been carried out using Bader's “quantum theory of atoms in molecules” formalism. The calculated values of spin-spin exchange for the studied dinuclear complexes indicate a very weak ferromagnetic coupling of the unpaired electrons in good agreement with experimental data. At the same time, the trinuclear copper(II) complex possesses a low-spin doublet ground state with one ferromagnetic and two antiferromagnetic spin projections between the triangular-positioned Cu2+ ions. The estimated values of the coupling constants for the spin-spin exchange in this trinuclear complex are in a good agreement with experimental observations. The calculations support a mechanism of exchange coupling through the aromatic links in these strongly spin-separated systems.

sted, utgiver, år, opplag, sider
Elsevier, 2017. Vol. 491, s. 48-55
Emneord [en]
Bader analysis, Cu(II) complexes, DFT calculations, Ferromagnetic coupling, Open-shell singlet, Spin-spin exchange, “broken symmetry” approximation
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Identifikatorer
URN: urn:nbn:se:kth:diva-209524DOI: 10.1016/j.chemphys.2017.04.014ISI: 000404317700006Scopus ID: 2-s2.0-85019079416OAI: oai:DiVA.org:kth-209524DiVA, id: diva2:1112620
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QC 20170620

Tilgjengelig fra: 2017-06-20 Laget: 2017-06-20 Sist oppdatert: 2017-07-11bibliografisk kontrollert

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