Molecular Structure and TD-DFT Study of the Xylene Isomers

Yıl 2019, Cilt: 32 Sayı: 1, 300 - 308, 01.03.2019

Abdullah Kepceoglu Yasemin Gundogdu Omer Derelı Hamdi Sukur Kılıc

Öz

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.

Anahtar Kelimeler

TD-DFT, Conformational Analysis, UV-Vis, Xylene

Kaynakça

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