The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules

Abstract

In this study, the chemical reactivity, stability and electronic properties of Propylbenzene (C9H12) and 2-chloro-5-(trifluoromethyl) aniline (C7F3NH5Cl) molecules have been investigated by using the Density Functional Theory (DFT) and Hartree Fock Theory (HFT) methods with difference basis sets like (B3LYP/3-21G, 6-31+G(dp), 6-31G,6-311G). The Lowest Unoccupied Molecular Orbitals (LUMO), and Highest Occupied Molecular Orbitals (HOMO) energies can be used to characterize the kinetic stability and chemical reactivity in chemical structure for these molecules.