Year 2019, Volume 32 , Issue 1, Pages 300 - 308 2019-03-01

Molecular Structure and TD-DFT Study of the Xylene Isomers

Abdullah KEPCEOGLU [1] , Yasemin GUNDOGDU [2] , Omer DERELI [3] , Hamdi Sukur KILIC [4]


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.

TD-DFT, Conformational Analysis, UV-Vis, Xylene
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Primary Language en
Subjects Engineering
Journal Section Physics
Authors

Orcid: 0000-0002-4743-5517
Author: Abdullah KEPCEOGLU
Institution: Selçuk Universite
Country: Turkey


Author: Yasemin GUNDOGDU
Institution: Selçuk University
Country: Turkey


Author: Omer DERELI
Institution: Necmettin Erbakan University
Country: Turkey


Orcid: 0000-0002-7546-4243
Author: Hamdi Sukur KILIC (Primary Author)
Institution: Selçuk University
Country: Turkey


Dates

Publication Date : March 1, 2019

Bibtex @research article { gujs383772, journal = {Gazi University Journal of Science}, issn = {}, eissn = {2147-1762}, address = {}, publisher = {Gazi University}, year = {2019}, volume = {32}, pages = {300 - 308}, doi = {}, title = {Molecular Structure and TD-DFT Study of the Xylene Isomers}, key = {cite}, author = {KEPCEOGLU, Abdullah and GUNDOGDU, Yasemin and DERELI, Omer and KILIC, Hamdi Sukur} }
APA KEPCEOGLU, A , GUNDOGDU, Y , DERELI, O , KILIC, H . (2019). Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science , 32 (1) , 300-308 . Retrieved from https://dergipark.org.tr/en/pub/gujs/issue/43586/383772
MLA KEPCEOGLU, A , GUNDOGDU, Y , DERELI, O , KILIC, H . "Molecular Structure and TD-DFT Study of the Xylene Isomers". Gazi University Journal of Science 32 (2019 ): 300-308 <https://dergipark.org.tr/en/pub/gujs/issue/43586/383772>
Chicago KEPCEOGLU, A , GUNDOGDU, Y , DERELI, O , KILIC, H . "Molecular Structure and TD-DFT Study of the Xylene Isomers". Gazi University Journal of Science 32 (2019 ): 300-308
RIS TY - JOUR T1 - Molecular Structure and TD-DFT Study of the Xylene Isomers AU - Abdullah KEPCEOGLU , Yasemin GUNDOGDU , Omer DERELI , Hamdi Sukur KILIC Y1 - 2019 PY - 2019 N1 - DO - T2 - Gazi University Journal of Science JF - Journal JO - JOR SP - 300 EP - 308 VL - 32 IS - 1 SN - -2147-1762 M3 - UR - Y2 - 2018 ER -
EndNote %0 Gazi University Journal of Science Molecular Structure and TD-DFT Study of the Xylene Isomers %A Abdullah KEPCEOGLU , Yasemin GUNDOGDU , Omer DERELI , Hamdi Sukur KILIC %T Molecular Structure and TD-DFT Study of the Xylene Isomers %D 2019 %J Gazi University Journal of Science %P -2147-1762 %V 32 %N 1 %R %U
ISNAD KEPCEOGLU, Abdullah , GUNDOGDU, Yasemin , DERELI, Omer , KILIC, Hamdi Sukur . "Molecular Structure and TD-DFT Study of the Xylene Isomers". Gazi University Journal of Science 32 / 1 (March 2019): 300-308 .
AMA KEPCEOGLU A , GUNDOGDU Y , DERELI O , KILIC H . Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science. 2019; 32(1): 300-308.
Vancouver KEPCEOGLU A , GUNDOGDU Y , DERELI O , KILIC H . Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science. 2019; 32(1): 308-300.