Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1409852 | Journal of Molecular Structure | 2010 | 9 Pages |
Abstract
The molecular structure of N,Nâ²-o-phenylene-bis(salicylideneaminato)zinc(II) has been determined by synchronous gas-phase electron diffraction (GED) and mass spectrometric experiment at 626(5)Â 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-pVTZ (O, N, C, H)). Both experimental and theoretical approaches yielded the structure of Cs-symmetry with a planar ZnN2O2 coordination site. The overall ligand conformation is also planar with small distortion towards an umbrella-shape. The most important structure parameters are rh1(Zn-N)Â =Â 2.072(12)Â Ã
; rh1(Zn-O)Â =Â 1.926(7)Â Ã
; â NZnN = 77.4(1.4)°; â NZnO = 90.4(1.4)°; â OZnO = 101.9(2.5)°. Structural features of tetra-coordinate zinc complexes are discussed.
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Authors
G.V. Girichev, N.I. Giricheva, N.V. Tverdova, E.D. Pelevina, N.P. Kuzmina, O.V. Kotova,