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

✍ Scribed by G.V. Girichev; N.I. Giricheva; N.V. Tverdova; E.D. Pelevina; N.P. Kuzmina; O.V. Kotova

• Publisher: Elsevier Science
• Year: 2010
• Tongue: English
• Weight: 579 KB
• Volume: 978
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2010.02.023

✦ Synopsis

The molecular structure of N,N 0 -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-pVTZ (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) Å; r h1 (Zn-O) = 1.926(7) Å; \NZnN = 77.4(1.4)°; \NZnO = 90.4(1.4)°; \OZnO = 101.9(2.5)°. Structural features of tetra-coordinate zinc complexes are discussed.