Molecular Structure and TD-DFT Study of the Xylene Isomers

Authors : Abdullah KEPCEOGLU, Yasemin GUNDOGDU, Omer DERELI, Hamdi Sukur KILIC

Pages : 300-308

View : 14 | Download : 24

Publication Date : 2019-03-01

Article Type : Research Paper

Abstract :In this work, we have investigated the xylene isomers in concepts of vertical and adiabatic ionization energy parameters and molecular orbital insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(DFT); with Becke, three-parameter, Lee-Yang-Parr insert ignore into journalissuearticles values(B3LYP); exchange-correlation functional and 6-311++Ginsert ignore into journalissuearticles values(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++Ginsert ignore into journalissuearticles values(2d,2p); basis set.
Keywords : TD DFT, Conformational Analysis, UV Vis, Xylene