QUANTUM CHEMICAL STUDIES OF (E)-1-((PHENYLIMINO)METHYL)NAPHTHALEN-2-OL AND (E)-1-(((4-CHLOROPHENYL)IMINO)METHYL)NAPHTHALEN-2-OL

Abstract

(E)-1-((phenylimino)methyl)naphthalen-2-ol (L₁) and (E)-1-(((4-chlorophenyl)imino)methyl)  naphthalen-2-ol (L₂) were synthesized and characterized by elemental analysis, infrared, ultraviolet-visible, proton and carbon-13 spectroscopies. Theoretical calculations were also performed on the modelled and optimized structures using Density Functional Theory (DFT) with Becke’s three-parameter hybrid functional employing the Lee-Yang-Parr correlation functional (B3LYP) and the Empirical Density Functional 1 methods (EDF1) with 6-31G** basis set. The infrared, ultraviolet, proton and carbon-13 nuclear magnetic resonance spectra of the compounds were calculated and the results compared with the corresponding experimental spectra to boost the structural elucidation. The comparison between the calculated and experimental results provided a very good agreement.