Theoretical Investigation of the Molecular Properties of the Fluoroaniline and Fluoroanisole Isomers

Abstract

Fluoroanilines and fluoroanisoles are important aromatic compounds and are widely used in the production of pharmaceuticals and agrochemicals. In this work, fluoroaniline and fluoroanisole isomers were investigated theoretically. Molecular structure optimization, conformational analysis, nonlinear optics properties (NLO), frontier molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies and chemical reactivity descriptors that are the ionization potentials (vertical and adiabatic), the electron affinity the chemical hardness, softness and the electronegativity, molecular electrostatic potential (MEP), natural bonding orbital (NBO) and UV-Vis spectra were calculated using density functional theory method with B3LYP functional with 6-311++G (d, p) basis set. Also, vertical and adiabatic ionization energy parameters were investigated by constructing the singly charged cation radicals.