Theoretical investigation of the molecular properties of the fluoroaniline and fluoroanisole isomers

Abstract

This research paper aims to analyse the molecular properties of fluoroaniline and fluoroanisole isomers through a range of theoretical methods. These methods include optimization of molecular structures, conformational analysis, and calculation of nonlinear optics (NLO) properties, frontier molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies, chemical reactivity descriptors (ionization potentials - vertical and adiabatic, electron affinity, chemical hardness, softness, and electronegativity), molecular electrostatic potential (MEP), natural bonding orbital (NBO), and UV-Vis spectra. To achieve this, the density functional theory method with B3LYP functional and 6-311++G (d, p) basis set were used for the calculations. Additionally, the research examines the vertical and adiabatic ionization energy parameters of the molecules by constructing singly charged cation radicals. The outcome of this study provides valuable insights into the molecular properties of fluoroaniline and fluoroanisole isomers, which can be useful in the production of pharmaceuticals and agrochemicals.