Structure and energetics of β-diketonates. XVI. Molecular structure and vibrational spectrum of zinc acetylacetonate according to gas-phase electron diffraction and quantum-chemical calculations

• Published in: Journal of structural chemistry 2009-12, Vol.50 (6), p.1035-1045
• Main Authors: Antina, E. V., Belova, N. V., Berezin, M. B., Girichev, G. V., Giricheva, N. I., Zakharov, A. V., Petrova, A. A., Shlykov, S. A.
• Format: Article
• Language: English
• Subjects: Atomic; Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Inorganic Chemistry; Molecular; Optical and Plasma Physics; Physical Chemistry; Solid State Physics
• ISSN: 0022-4766; 1573-8779
• DOI: 10.1007/s10947-009-0153-5

The molecular structure of zinc acetylacetonate was studied in a simultaneous electron diffraction and mass spectrometric experiment at 376(7) K and by quantum-chemical calculations. The Zn(acac) 2 molecule has a structure of D 2 d symmetry with the chelate rings lying in mutually perpendicular planes. The main geometrical parameters of the molecule are r h 1 (Zn-O) = 1.942(4) Å, r h 1 (C-O) = 1.279(3) Å, r h 1 (C-C r ) = 1.398(3) Å, r h 1 (C-C m ) = 1.504(5) Å, ∠(O-Zn-O) = 93.2(7)°, ∠(Zn-O-C) = 125.9(7)°, ∠(C-C r -C) = 125.8(14)°, ∠(O-C-C m ) = 115.2(9)°. The effective rotation angle of methyl groups is close to 30°, which is indicative of the free rotation of these groups. The vibration frequencies were obtained by quantumchemical calculations, and the IR spectrum of the Zn(acac) 2 molecule was interpreted.