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

ABSTRACT

A 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) ų, 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.

KEYWORDS:

• Anagostic interaction
• salicylaldehyde
• Schiff base
• nickel complex
• DFT

Acknowledgments

The Gaussian job was carried out at the Facility for Advanced Computing in Science and Mathematics in Bryn Mawr College.

Funding

This work was supported by research fund for the Doctoral Program of Higher Education of China (No.20110185120016), the National Natural Science Foundation of China (No. 21201029), and Fundamental Research Funds for the Central Universities (No. ZYGX2014J079).