Synthesis, Crystal Structure and Theoretical Calculation of Ni(II) Complex with N,N′‐1,2‐Cyclohexenylenebis (salicylideneimine)

A complex [Ni(C₂₀H₁₈N₂O₂)] [C₂₀H₁₈N₂O₂: N,N′‐1,2‐cyclohexenylenebis(salicylid‐eneimine)] has been synthesized and characterized by IR, elemental analysis and X‐ray diffraction single crystal analysis. The crystal crystallizes in monoclinic, space group P2(1)/c with a=10.998(2) Å, b=12.774(3) Å, c=12.370(3) Å, α=90°, β=95.31(3)°, γ=90°, V=1.7304(8)nm³, Z=4, F(000)=832, S=1.272, Dc=1.447 g · cm⁻³, R ₁= 0.1027, wR ₂=0.2136, μ=1.136 mm⁻¹. The Ni(II) is four coordinated by two nitrogen and two oxygen atoms from the Schiff base ligand to furnish a planar quadrilateral geometry. The molecules are connected by hydrogen bonds to form a three‐dimensional network structure. The theoretical studies of the title complex were carried out by density functional theory(DFT) B3LYP method & 8226; CCDC: 287808

Keywords:

• nickel(II) complex
• Schiff base
• crystal structure
• quantum chemistry calculation