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Year 2019, Volume: 32 Issue: 1, 300 - 308, 01.03.2019

Abstract

References

  • S. Wilbur and S. Bosch, "Interaction profile for: benzene, toluene, ethylbenzene, and xylenes (BTEX)," Agency for Toxic Substances & Disease Registry (ATSDR), 2004.
  • B. R. Henry and T. A. Wildman, "Conformational preferences and internal rotation in toluene, o-xylene and hexamethylbenzene," Journal of Molecular Structure: THEOCHEM, vol. 124, no. 1-2, pp. 71-85, 1985.
  • Y. Liu et al., "Ultrafast imaging of electronic relaxation in o-xylene: a new competing intersystem crossing channel," Physical Chemistry Chemical Physics, vol. 15, no. 41, pp. 18101-18107, 2013.
  • Y. Z. Liu, P. Radi, T. Gerber, and G. Knopp, "Study on the ultrafast dynamics of o-xylene cation by combined fs-photoelectron imaging-photofragmentation spectroscopy," (in English), Chemical Physics, vol. 442, pp. 48-52, Oct 17 2014.
  • C. L. Huang, J. C. Jiang, Y. T. Lee, and C. K. Ni, "Photoisomerization and photodissociation of m-xylene in a molecular beam," (in English), Journal of Physical Chemistry A, vol. 107, no. 20, pp. 4019-4024, May 22 2003.
  • R. Disselkamp, E. Bernstein, J. I. Seeman, and H. V. Secor, "Minimum energy conformation of ortho‐xylene in its ground and first excited electronic states," The Journal of chemical physics, vol. 97, no. 11, pp. 8130-8136, 1992.
  • T. Droz, S. Leutwyler, M. Mandziuk, and Z. Bačić, "Intermolecular vibrations of o‐xylene⋅ Ar in the S 0 and S 1 states: Experiment and quantum three dimensional calculations," The Journal of chemical physics, vol. 101, no. 8, pp. 6412-6423, 1994.
  • A. Held, H. L. Selzle, and E. W. Schlag, "Methyl group rotational dynamics in o-, m-, and p-xylene cations from pulsed field ionization zero-kinetic-energy spectroscopy," The Journal of Physical Chemistry A, vol. 102, no. 47, pp. 9625-9630, 1998.
  • Z. Rong and H. G. Kjaergaard, "Internal Methyl Rotation in the CH Stretching Overtone Spectra of o rtho-, m eta-, and para-Xylene," The Journal of Physical Chemistry A, vol. 106, no. 26, pp. 6242-6253, 2002.
  • S. Zhang, B. Tang, Y. Wang, and B. Zhang, "Vibrational spectrum and ab initio calculations of m-xylene," Chemical physics letters, vol. 397, no. 4, pp. 495-499, 2004.
  • B. Zhang, U. Aigner, H. L. Selzle, and E. W. Schlag, "Vibrational levels of p-xylene cation determined by mass-analyzed threshold ionization spectroscopy," Chemical physics letters, vol. 380, no. 3, pp. 337-341, 2003.
  • A. B. Stephansen and T. I. Sølling, "Distortion dependent intersystem crossing: A femtosecond time-resolved photoelectron spectroscopy study of benzene, toluene, and p-xylene," Structural Dynamics, vol. 4, no. 4, p. 044008, 2017.
  • W. D. Tuttle, A. M. Gardner, K. B. O’Regan, W. Malewicz, and T. G. Wright, "Vibrational and vibrational-torsional interactions in the 0–600 cm− 1 region of the S1← S0 spectrum of p-xylene investigated with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy," The Journal of Chemical Physics, vol. 146, no. 12, p. 124309, 2017.
  • A. M. Gardner, W. D. Tuttle, P. Groner, and T. G. Wright, "Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: An investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy," The Journal of Chemical Physics, vol. 146, no. 12, p. 124308, 2017.
  • Y. Shao et al., "Spartan’08, Wavefunction, Inc. Irvine, CA," Phys. Chem. Chem. Phys, vol. 8, pp. 3172-3191, 2006.
  • M. Frisch et al., "Gaussian 09, revision a. 02, gaussian," Inc., Wallingford, CT, vol. 200, 2009.
  • N. M. O'Boyle, A. L. Tenderholt, and K. M. Langner, "cclib: A library for package-independent computational chemistry algorithms," Journal of Computational Chemistry, vol. 29, no. 5, pp. 839-845, 2008.

Molecular Structure and TD-DFT Study of the Xylene Isomers

Year 2019, Volume: 32 Issue: 1, 300 - 308, 01.03.2019

Abstract

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.

References

  • S. Wilbur and S. Bosch, "Interaction profile for: benzene, toluene, ethylbenzene, and xylenes (BTEX)," Agency for Toxic Substances & Disease Registry (ATSDR), 2004.
  • B. R. Henry and T. A. Wildman, "Conformational preferences and internal rotation in toluene, o-xylene and hexamethylbenzene," Journal of Molecular Structure: THEOCHEM, vol. 124, no. 1-2, pp. 71-85, 1985.
  • Y. Liu et al., "Ultrafast imaging of electronic relaxation in o-xylene: a new competing intersystem crossing channel," Physical Chemistry Chemical Physics, vol. 15, no. 41, pp. 18101-18107, 2013.
  • Y. Z. Liu, P. Radi, T. Gerber, and G. Knopp, "Study on the ultrafast dynamics of o-xylene cation by combined fs-photoelectron imaging-photofragmentation spectroscopy," (in English), Chemical Physics, vol. 442, pp. 48-52, Oct 17 2014.
  • C. L. Huang, J. C. Jiang, Y. T. Lee, and C. K. Ni, "Photoisomerization and photodissociation of m-xylene in a molecular beam," (in English), Journal of Physical Chemistry A, vol. 107, no. 20, pp. 4019-4024, May 22 2003.
  • R. Disselkamp, E. Bernstein, J. I. Seeman, and H. V. Secor, "Minimum energy conformation of ortho‐xylene in its ground and first excited electronic states," The Journal of chemical physics, vol. 97, no. 11, pp. 8130-8136, 1992.
  • T. Droz, S. Leutwyler, M. Mandziuk, and Z. Bačić, "Intermolecular vibrations of o‐xylene⋅ Ar in the S 0 and S 1 states: Experiment and quantum three dimensional calculations," The Journal of chemical physics, vol. 101, no. 8, pp. 6412-6423, 1994.
  • A. Held, H. L. Selzle, and E. W. Schlag, "Methyl group rotational dynamics in o-, m-, and p-xylene cations from pulsed field ionization zero-kinetic-energy spectroscopy," The Journal of Physical Chemistry A, vol. 102, no. 47, pp. 9625-9630, 1998.
  • Z. Rong and H. G. Kjaergaard, "Internal Methyl Rotation in the CH Stretching Overtone Spectra of o rtho-, m eta-, and para-Xylene," The Journal of Physical Chemistry A, vol. 106, no. 26, pp. 6242-6253, 2002.
  • S. Zhang, B. Tang, Y. Wang, and B. Zhang, "Vibrational spectrum and ab initio calculations of m-xylene," Chemical physics letters, vol. 397, no. 4, pp. 495-499, 2004.
  • B. Zhang, U. Aigner, H. L. Selzle, and E. W. Schlag, "Vibrational levels of p-xylene cation determined by mass-analyzed threshold ionization spectroscopy," Chemical physics letters, vol. 380, no. 3, pp. 337-341, 2003.
  • A. B. Stephansen and T. I. Sølling, "Distortion dependent intersystem crossing: A femtosecond time-resolved photoelectron spectroscopy study of benzene, toluene, and p-xylene," Structural Dynamics, vol. 4, no. 4, p. 044008, 2017.
  • W. D. Tuttle, A. M. Gardner, K. B. O’Regan, W. Malewicz, and T. G. Wright, "Vibrational and vibrational-torsional interactions in the 0–600 cm− 1 region of the S1← S0 spectrum of p-xylene investigated with resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy," The Journal of Chemical Physics, vol. 146, no. 12, p. 124309, 2017.
  • A. M. Gardner, W. D. Tuttle, P. Groner, and T. G. Wright, "Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: An investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy," The Journal of Chemical Physics, vol. 146, no. 12, p. 124308, 2017.
  • Y. Shao et al., "Spartan’08, Wavefunction, Inc. Irvine, CA," Phys. Chem. Chem. Phys, vol. 8, pp. 3172-3191, 2006.
  • M. Frisch et al., "Gaussian 09, revision a. 02, gaussian," Inc., Wallingford, CT, vol. 200, 2009.
  • N. M. O'Boyle, A. L. Tenderholt, and K. M. Langner, "cclib: A library for package-independent computational chemistry algorithms," Journal of Computational Chemistry, vol. 29, no. 5, pp. 839-845, 2008.
There are 17 citations in total.

Details

Primary Language English
Subjects Engineering
Journal Section Physics
Authors

Abdullah Kepceoglu 0000-0002-4743-5517

Yasemin Gundogdu

Omer Derelı

Hamdi Sukur Kılıc 0000-0002-7546-4243

Publication Date March 1, 2019
Published in Issue Year 2019 Volume: 32 Issue: 1

Cite

APA Kepceoglu, A., Gundogdu, Y., Derelı, O., Kılıc, H. S. (2019). Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science, 32(1), 300-308.
AMA Kepceoglu A, Gundogdu Y, Derelı O, Kılıc HS. Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science. March 2019;32(1):300-308.
Chicago Kepceoglu, Abdullah, Yasemin Gundogdu, Omer Derelı, and Hamdi Sukur Kılıc. “Molecular Structure and TD-DFT Study of the Xylene Isomers”. Gazi University Journal of Science 32, no. 1 (March 2019): 300-308.
EndNote Kepceoglu A, Gundogdu Y, Derelı O, Kılıc HS (March 1, 2019) Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science 32 1 300–308.
IEEE A. Kepceoglu, Y. Gundogdu, O. Derelı, and H. S. Kılıc, “Molecular Structure and TD-DFT Study of the Xylene Isomers”, Gazi University Journal of Science, vol. 32, no. 1, pp. 300–308, 2019.
ISNAD Kepceoglu, Abdullah et al. “Molecular Structure and TD-DFT Study of the Xylene Isomers”. Gazi University Journal of Science 32/1 (March 2019), 300-308.
JAMA Kepceoglu A, Gundogdu Y, Derelı O, Kılıc HS. Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science. 2019;32:300–308.
MLA Kepceoglu, Abdullah et al. “Molecular Structure and TD-DFT Study of the Xylene Isomers”. Gazi University Journal of Science, vol. 32, no. 1, 2019, pp. 300-8.
Vancouver Kepceoglu A, Gundogdu Y, Derelı O, Kılıc HS. Molecular Structure and TD-DFT Study of the Xylene Isomers. Gazi University Journal of Science. 2019;32(1):300-8.