Abstract
Two binuclear double end-on azido bridged Ni(II) complexes, [Ni2L2(μ-1,1-N3)2(N3)2]⋅2H2O (1a), and [Ni2L2(μ-1,1-N3)2(N3)2]⋅4H2O (1b) having the same inner sphere, where L=((E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(thiazol-2-yl)ethylidene)hydrazinyl)ethan-1-aminium, were synthesized from the same solution and characterized by single-crystal X-ray diffraction methods. Variable‐temperature magnetic susceptibility measurements showed intra-dimer ferromagnetic coupling between Ni(II) ions. The ferromagnetic coupling is supported by the broken-symmetry DFT calculations, with the level of theory chosen based on a benchmark study on 19 additional structurally related binuclear Ni(II) complexes. The role of water molecules in crystals of 1a and 1b is explained by DFT based energy decomposition analysis.
Highlights
Tanja Keškić,a Zvonko Jagličić,b Andrej Pevec,c Božidar Čobeljić,a Dušanka Radanović,d Maja Gruden,a Iztok Turel,c Katarina Anđelković,a Ilija Brčeskia,* and Matija Zlatard,*
A ( ) is the out-of-plane deviation of the azide ion measured as the angle between Ni2N2 plane and the bL3 = condensation product of 2-quinolinecarboxaldehyde and trimethylammonium acetohydrazide chloride
Hydrogen atoms have been omitted for the sake of clarity, except those involved in hydrogen bonding
Summary
Tanja Keškić,a Zvonko Jagličić,b Andrej Pevec,c Božidar Čobeljić,a Dušanka Radanović,d Maja Gruden,a Iztok Turel,c Katarina Anđelković,a Ilija Brčeskia,* and Matija Zlatard,*. AUniversity of Belgrade-Faculty of Chemistry, Studentski trg 12-16, 11000 Serbia bInstitute of Mathematics, Physics and Mechanics & Faculty of Civil and Geodetic Engineering, University of Ljubljana, Jadranska 19, Ljubljana, Slovenia cFaculty of Chemistry and Chemical Technology, University of Ljubljana, Večna pot 113, 1000 Slovenia dUniversity of Belgrade-Institute of Chemistry, Technology and Metallurgy, National Institute of the Republic of Serbia, Njegoševa 12, 11000
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