Supporting information for: "Synthesis, X-ray structures and magnetic properties of Ni(II) complexes of heteroaromatic hydrazone"

Abstract

Table S1. Structural and magnetic parameters of related bis(μ-1,1-azido) bridged Ni(II) complexes. Table S2. Hydrogen-bond parameters for complex 1a. Table S3. Hydrogen-bond parameters for complex 1b. Figure S1. Crystal packing of 1a showing a) the dimers of 1a self-assembled within a layer parallel with the (001) lattice plane (view along c axis) and b) the role of solvent water molecule (side view). Figure S2. Crystal packing of 1b showing dimeric units connected by heterodromic water cycles. a) View along b axis. b) View along c axis. Table S4. Calculated Mulliken Ni(II) spin population values in the ferromagnetic states for 19 Ni(II) binuclear complexes with different DFAs. Figure S3. Model systems based on crystal structure of 1a Figure S4. Model systems based on crystal structure of 1b Table S5. Energy Decomposition Analysis at BP86-D4/TZP level of theory of bonding between monomeric structures of 1a and 1b with H2O Figure S5. Most important density deformation channels from EDA–NOCV analysis of the interaction of monomeric structures of 1a and 1b with H2O.