Molecular structure and TD-DFT study of the xylene isomers

Kepceoglu A., Gundogdu Y., Dereli O., KILIÇ H. Ş.

Gazi University Journal of Science, cilt.32, sa.1, ss.300-308, 2019 (Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 32 Sayı: 1
  • Basım Tarihi: 2019
  • Dergi Adı: Gazi University Journal of Science
  • Derginin Tarandığı İndeksler: Scopus, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.300-308
  • Anahtar Kelimeler: Conformational analysis, TD-DFT, UV-Vis, Xylene
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

In this work, we have investigated the xylene isomers in concepts of vertical and adiabatic ionization energy parameters and molecular orbital (HOMO-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.