Theoretical and experimental investigations on molecular structure, IR, NMR spectra and HOMO-LUMO analysis of 4-methoxy-N-(3-phenylallylidene) aniline

In this study, 4-Methoxy-N-(3-phenylallylidene) aniline has been synthesized and characterized by FTIR and NMR spectroscopic techniques. The optimized geometrical structure, vibrational frequencies and NMR shifts of title molecule were obtained by using ab initio HF and density functional method (B3LYP) with 6-31G* basis set. The experimental and calculated geometrical parameters were compared with each other. The calculated infrared (IR) and NMR data were compared with experimental values using HF and B3LYP/6-31G* level of theory. It was found to be a good correlation between experimental and calculated data. In addition, HOMO and LUMO analysis of title molecule were calculated using corresponding methods with 6-31G* basis set. The calculated HOMO-LUMO energies were used to calculate some properties of title molecule.