Geometric and electronic structure of An N,N′-ethylene-bis(salicylaldiminato) zinc(II) molecule, ZnO2N2C16H14
G. V. Girichev, N. I. Giricheva, N. V. Tverdova, A. O. Simakov, N. P. Kuz'mina, O. V. Kotova
Keywords: structure of molecules, Schiff bases, ZnO2N2C16H14, Zn(salen), gas electron diffraction, quantum chemical calculations
Pages: 237-245
Abstract
Gas electron diffraction at a temperature T of 641(5) K is used to study the structure of an N,N′-ethylene-bis(salicylaldiminato) zinc(II) molecule, ZnO2N2C16H14, further Zn(salen). The structure of a gaseous Zn(salen) complex has C2 symmetry and is characterized by a substantial turn of two chelating fragments of the ligand with respect to each other, and also by a big difference in the length of coordination bonds: rh1(Zn-O)=1.902(7) Å and rh1(Zn-N)= 2.027(7) Å. Results of the DFT/B3LYP calculation with 6-31G* and CEP,TZV basis sets of the molecule structure well agree with the experimental data. The electronic structure of Ni(salen), Cu(salen), Zn(salen), and Zn(acacen) molecules is considered.
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