Synthesis, spectral characterization, molecular structure, HOMO-LUMO, MEP and NLO analysis of some (E)-N-(4-Fluoro-3-Phenoxybenzylidene)- substituted benzenamines

Abstract

In this work, (E)-N-(4-Fluoro-3-Phenoxybenzylidene)-substituted benzenamines (1-6) have been synthesized and characterized by IR, 1 H and 13 C NMR spectral studies. Density functional theory (DFT) has been used to optimize geometrical parameters, atomic charges, vibrational wavenumbers and intensity of vibrational bands. The molecular properties HOMO-LUMO, MEP and atomic charges of carbon, nitrogen and oxygen were calculated using B3LYP/6-311G (d, p) basis set. The polarizability and first order hyperpolarizability of the title Compounds were calculated and interpreted.