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Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. V. D. Kuznetsov Siberian Physical-Technical Institute at National Research Tomsk State University, Russian Federation.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. V. D. Kuznetsov Siberian Physical-Technical Institute at National Research Tomsk State University, Russian Federation.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2016 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 661, 48-52 p.Article in journal (Refereed) Published
Abstract [en]

Two recently synthesized copper(II) complexes with spacer-armed bispicolylamidrazone ligands have been theoretically studied at the density functional theory (DFT) level accounting for empirical dispersion correction and intrinsic anionic environment by perchlorate ions. The exchange parameter between the open-shell singlet and triplet states of the studied complexes has been estimated by broken symmetry DFT calculations. The mechanism of spin-spin exchange interaction between the unpaired electrons via the σ-bond aliphatic chain (Gusev et al., 2015) is confirmed. Instead, a anion-induced mechanism is proposed which means that the anionic grid participates in the exchange interaction between the unpaired electrons.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 661, 48-52 p.
Keyword [en]
Bader analysis, Binuclear Cu(II) complexes, DFT calculations, Open-shell singlet, Spin-spin exchange interaction, “Broken symmetry” approximation, Bins, Density functional theory, Exchange interactions, Inorganic compounds, Ions, Ligands, Synthesis (chemical), Broken symmetry, Cu complexes, DFT calculation, Open-shell, Complexation
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-195325DOI: 10.1016/j.cplett.2016.08.054ScopusID: 2-s2.0-84983523036OAI: oai:DiVA.org:kth-195325DiVA: diva2:1045494
Note

QC 20161109

Available from: 2016-11-09 Created: 2016-11-02 Last updated: 2016-11-09Bibliographically approved

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Baryshnikov, Glib V.Minaev, Boris F.Ågren, Hans
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