Molecular structure of N,N '-o-phenylene-bis(salicylideneaminato)zinc(II), Zn(saloph), according to gas-phase electron diffraction and quantum-chemical calculations

作者：Girichev G V^*; Giricheva N I; Tverdova N V; Pelevina E D; Kuzmina N P; Kotova O V

来源：Journal of Molecular Structure, 2010, 978(1-3): 178-186.

DOI：10.1016/j.molstruc.2010.02.023

• Zinc (II) complexes
• Schiff bases
• Gas-phase electron diffraction

The molecular structure of N,N'-o-phenylene-bis(salicylideneaminato)zinc(II) has been determined by synchronous gas-phase electron diffraction (GED) and mass spectrometric experiment at 626(5) K and by density functional theory calculations (B3LYP/Stuttgart ECP(Zn), TZV (O, N. C, H) with the addition of d-polarization functions; in case of N, O with the addition of p-diffuse functions; B3LYP/Stuttgart ECP(Zn), cc-pVIZ (O, N, C, H)). Both experimental and theoretical approaches yielded the structure of C(s)-symmetry with a planar ZnN(2)O(2) coordination site. The overall ligand conformation is also planar with small distortion towards an umbrella-shape. The most important structure parameters are r(h1)(Zn-N) = 2.072(12) angstrom; r(h1)(Zn-O) = 1.926(7) angstrom; angle LNZnN = 77.4(1.4)degrees; angle NZnO = 90.4(1.4)degrees; angle OZnO = 101.9(2.5)degrees. Structural features of tetra-coordinate zinc complexes are discussed.

• 出版日期2010-8-20