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

• DOI: 10.11648/j.ajpc.20140302.13
• Publication Date: 2014-05-13
• Authors: Kürşat Efil; Yunus Bekdemi̇r
• Keywords: HOMO/LUMO; Chemical shift; Proton NMR; Molecular geometry

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