GEOMETRIC AND ELECTRONIC STRUCTURE OF AN N,N-ETHYLENE-BIS(SALICYLALDIMINATO) ZINC(II) MOLECULE, ZnO2N2C16H14

Gas electron diffraction at a temperature T of 641(5) K is used to study the structure of an N,N′-ethylenebis(salicylaldiminato) zinc(II) molecule, ZnO2N2C16H14, further Zn(salen). The structure of a gaseous Zn(salen) complex has C 2 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: r h1(Zn-O)=1.902(7) A r h1(Zn-N)= 2.027(7) A. 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.