Synthesis, crystal structure, magnetic properties and DFT calculations of a mononuclear copper(II) complex: Relevance of halogen bonding for magnetic interaction

Synthesis, X-ray structures, and magnetic properties of seven polynuclear Cu(ii) complexes containing pyrazole-3,5-dicarboxylate with various ancillary ligands

“…54,55 It is well-known that spin-canting can arise from the single-ion magnetic anisotropy and antisymmetric exchange (Dzyaloshinsky–Moriya interaction). 56,57 Cu( ii ) ion has a common isotropic character, but the dinuclear Cu( ii ) unit of 1 lacks an inversion center between Cu( ii ) centers, thus the spin-canting of 1 is caused by the antisymmetric interaction. 58 To fit the experimental data for 1 , the spin Hamiltonian containing isotropic exchange, Zeeman interaction, and antisymmetric exchange terms were used: H = −2 JS 1 S 2 + g 1 μ B BS 1 + g 2 μ B BS 2 + D ( S 1 × S 2 )where J , S i , and D are the exchange interaction between two Cu( ii ) ions in the dimer, the spin operator for each S = 1/2 Cu( ii ), and the antisymmetric vector parameters, respectively.…”