Open AccessSynthesis, spectral characterization, molecular structure, HOMO-LUMO, MEP and NLO analysis of some (E)-N-(4-Fluoro-3-Phenoxybenzylidene)- substituted benzenamines
Author(s) -
G. Jesu Retna Raj,
Palanivel Jayanthi,
M. Sekar
Publication year - 2016
Publication title -
international journal of advanced chemistry
Language(s) - English
Resource type - Journals
ISSN - 2310-2977
DOI - 10.14419/ijac.v4i2.6742
Subject(s) - hyperpolarizability , polarizability , homo/lumo , basis set , density functional theory , chemistry , computational chemistry , molecular geometry , molecule , organic chemistry
In this work, (E)-N-(4-Fluoro-3-Phenoxybenzylidene)-substituted benzenamines (1-6) have been synthesized and characterized by IR, 1H and 13C 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.