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THEORETICAL INVESTIGATION OF THE MOLECULAR PROPERTIES OF THE FLUOROANILINE AND FLUOROANISOLE ISOMERS
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), thedoi:10.26434/chemrxiv-2022-vbtsh-v2 fatcat:cc4qal3ao5hs3muolnjm7op6eu