Abstract

Imanelakehal^1∗, Farhihalamia¹, Saoussenlakehal², Abbas Boukhari³ and  Abdelha Fiddjerourou¹

DOI : http://dx.doi.org/10.13005/ojc/320216

Complex of cerium (III) with (E)-N-benzylidene-4-methoxyaniline is synthesized through a one-pot three-componentreaction from aromatical dehyde, aromatic amine and the CeCl3· 7 H2O, as an efficient catalyst. This cerium(III)com- plexis characterized by IR, 1H, and 13 CNMR-spectros copy and mass-spectraldata. Molecular structure, Mullikan charges, thermodynamic parameters; vibrational frequencies and intensities were calculated by Density Functional theory methods (B3LYP,B3PW91,mPW1PW91 and PBEPBE) using the SDD basis set. The comparison between the calculated and experimental data inorder to attain the best quality and to predict the structure, the best perfor-mance in the vibration spectra perfected of the title compound,we have found that the harmonic vibration computed are in a good agreement with the observed in IRspectrum, for closest match we calculated optimal scaling factors can recommend for the IR spectral future predictions for unknown compounds of this class. In order to better comparison, we also root meansqu are values of the experimental and calculated IR bands are 16.64,16.64,17.45,17.66 and the mean absolute percentage error values are1.33,1.39,1.40, and 1.5forB3LYP, B3PW91,mPW1PW91, and PBEPBE methods respectively

imine complexed; CeCl3,DFT; vibrational frequencies

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