Structure of A zinc(II) N,N′-ethylene-bis(acetylacetoniminate) molecule, ZnO2N2C12H18, according to gas electron diffraction data and quantum chemical calculations
G. V. Girichev, N. I. Giricheva, E. D. Pelevina, N. V. Tverdova, N. P. Kuz'mina, O. V. Kotova
Keywords: geometric structure, Schiff bases, ZnO2N2C12H18, Zn(acacen), electron diffraction, mass spectrum
Pages: 29-37
Abstract
Gas electron diffraction is used to study the structure of a zinc(II) N,N′-ethylene-bis(acetylacetoniminate) molecule, ZnO2N2C12H18, at a temperature T = 503(5) K. It is found that the molecule has the symmetry of the С2 equilibrium configuration with a nonplanar structure of the ZnN2O2 coordination fragment and internuclear distances rh1(Zn-O) of 1.958(13) Å and rh1(Zn-N) of 2.012(16) Å. Quantum chemical calculations by the DFT/В3LYP/СЕР,TZV method gives the molecular structure consistent with that found in the experiment.
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