Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands
2016 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 661, 48-52 p.Article in journal (Refereed) Published
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.
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
IdentifiersURN: urn:nbn:se:kth:diva-195325DOI: 10.1016/j.cplett.2016.08.054ScopusID: 2-s2.0-84983523036OAI: oai:DiVA.org:kth-195325DiVA: diva2:1045494
QC 201611092016-11-092016-11-022016-11-09Bibliographically approved