Anagostic C-H⋅⋅⋅Ni interaction and DFT calculation of bis(μ-N,O-((E)-2-((cyclohexylmethylimino)methyl)phenol)–nickel(II) complex

Abstract

ABSTRACTA new four-coordinated nickel(II) complex [Ni(L)2] (1) (HL = bis(μ-N,O-((E)-2-((cyclohexylmethylimino)methyl)phenol)) has been synthesized. The molecular structure of the complex has been determined by single-crystal X-ray diffraction. Compound 1 crystallizes in the triclinic space group P-1 with lattice contents a = 13.543(3), b = 13.592(3), c = 13.766(3) Å, α = 106.31(3)°, β = 118.21(3)°, γ = 103.12(3)°, V = 1939.6(7) Å3, and Z = 3. The final R = 0.0789 and wR = 0.1265 for 6804 observed reflections with I > 2σ(I). The asymmetric unit of 1 consists of 1.5 Ni ions and three L groups. The Ni(II) ions are coordinated to O and N atoms from bidentate ligand L, showing an approximate square planar geometry. The most interesting structural features of 1 is the presence of C-H⋅⋅⋅Ni intermolecular anagostic interactions involving Ni ions in chain motifs, with H⋅⋅⋅Ni distance of 2.94 and 3.02 Ǻ, and C-H⋅⋅⋅Ni bond angle of 120° and 167°. The density functional theory (DFT) calculation of C-H⋅⋅⋅Ni anagostic interactions was consistent with the experimental results.