名称:
Synthesis, Crystal Structure and Theoretical Calculation of Ni(II) Complex with N,N′‐1,2‐Cyclohexenylenebis (salicylideneimine)
摘要:
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 monoclimc space group P2(1)/c with a = 10.998(2) angstrom, b = 12.774(3) angstrom, c = 12.370(3) angstrom, alpha = 90 degrees, beta = 95.31(3)degrees, gamma = 90 degrees, V = 1.7304(8)nm(3), Z = 4, F(000) = 832, S = 1.272, Dc = 1.447 g.cm(-3), R-1 = 0.1027, wR(2) = 0.2136, mu = 1.136 mm(-1). The Ni(H) 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.