Molecular Structure and TD-DFT Study of the Xylene Isomers

Abstract

In this work, we have investigated the xylene isomers in concepts of vertical and adiabatic ionization energy parameters and molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies of the neutrals and singly charged cation radicals. As a first step of the calculations, conformational analysis has been performed for all isomers using the semi-empirical method with PM3 core type Hamiltonian. Geometry optimization and frequency calculations were performed by using Density Functional Theory (DFT) with Becke, three-parameter, Lee-Yang-Parr (B3LYP) exchange-correlation functional and 6-311++G(d,p) basis sets. UV-Vis electronic spectra of the neutral xylene isomers were calculated by using the TD-DFT method with cam-B3LYP functional and 6-311++G(2d,2p) basis set.