@article{article_383772, title={Molecular Structure and TD-DFT Study of the Xylene Isomers}, journal={Gazi University Journal of Science}, volume={32}, pages={300–308}, year={2019}, author={Kepceoglu, Abdullah and Gundogdu, Yasemin and Derelı, Omer and Kılıc, Hamdi Sukur}, keywords={TD-DFT,Conformational Analysis,UV-Vis,Xylene}, abstract={<p style="text-align:justify;"> <span style="font-size:12px;">In this work, we have </span> <span style="font-size:12px;"> </span> <span style="font-size:12px;">investigated the </span> <span style="font-size:12px;">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. </span> <br /> </p>}, number={1}, publisher={Gazi University}