We had synthesized and characterized the Schiff base as N,N’-bis(3,5-dichlorosalicylidene)-2,2’-ethylenedianiline(L) by X-ray diffraction, FT-IR, and UV-Vis spectra. It was identified that the L can be exist Syn and Anti isomer as conformer in solid state.
In this papers, To explore the molecular characteristics of two occurring conformers of N,N’-bis(3,5-dichlorosalicylidene)-2,2’-ethylenedianiline(L), DFT and TD-DFT calculations with density functional (B3LYP, PBE1PBE, and M11L) have been employed in a study of the conformational isomerism of N,N’-bis(3,5-dichlorosalicylidene)-2,2’-ethylenedianiline(L).
According to the DFT calculation result, it was found that the conformational isomers of title compound can be exist six representative conformer according to torsion angle of main skeleton. The geometries of conformer Syn01 and Anti02 were in good agreement with X- ray crystal structure analysis.
And also, We have identified that the overall reaction profiles of conformational isomerism proceeds through the three step reactions. In the second step, the higher energy barrier is shown that the conformational isomerism of the saddle compound is more proceed to the endo01 than to the exo01 isomer at a relatively low temperature.