BibTex RIS Cite

MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE

Year 2017, Volume: 30 Issue: 1, 161 - 165, 14.03.2017

Ömer Dereli Yusuf Erdoğdu Levent Ateş Ebru Karakaş Sarıkaya F. Pınar Özturan

Abstract

Molecule and radical structures of Isobutyronitrile were studied by DFT computations. Results of conformational analysis, performed by combination of molecular mechanic and B3LYP/6-311++G(d,p) methods, showed that isobutyronitrile inelastic molecule which has only one conformer. Using this structure, radical structure was investigated. Possible radicals were modelled and the experimental Electron Paramagnetic Resonance parameters were calculated. The calculated parameters, obtained from B3LYP/TZVP computations, were compared with the experimental counterparts which were taken from literature. Determined Molecule and Radical structures were given in this study

Keywords

Isobutyronitrile Molecular Structure Radical Structure DFT computations EPR parameters

References

  • .Sarıkaya, E. K., Dereli, Ö., Erdoğdu, Y., & Güllüoğlu, M. T., “Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method.”Journal of Molecular Structure, 1049: 220-226, (2013)
  • Sarıkaya, E. K., Dereli, Ö., “Molecular structure and vibrational spectra of 7-Methoxy-4-methylcoumarin by density functional method.” Journal of Molecular Structure, 1052: 214-220, (2013).
  • Sarıkaya, E. K., & Dereli, Ö.,Study on molecular structure and vibrational spectra of 5, 7-dimethoxycoumarin using DFT: A combined experimental and quantum chemical approach. Optics and Spectroscopy,117(2): 240-249, (2014).
  • Sayin, U., Yuksel, H., Yildirim, B., & Birey, M., “EPR of gamma irradiated single crystals of amphi-chloroglyoxime.” Radiation Effects & Defects in Solids, 161(4):241-245, (2006).
  • Turkkan, E., Dereli, O., Tasdemir, H. U., & Cavusoglu, H., “Density functional theory–electron paramagnetic resonance study of gamma-irradiated single crystal of amphi-chloroglyoxime.” Radiation Effects and Defects in Solids, 164(2): 73-82., (2009).
  • Livingston, R., & Zeldes, H., “Paramagnetic resonance study of liquids during photolysis VII. Nitrilest.” Journal of Magnetic Resonance (1969):1(1), 169-177, (1969)
  • Spartan 08 (Wavefunction Inc., Irvine, CA, 2008).
  • . Becke, Axel D. "Density‐functional thermochemistry. III. The role of exact exchange." The Journal of chemical physics 98.7: 5648-5652, (1993)
  • . Becke, Axel D. "Density-functional exchange-energy approximation with correct asymptotic behavior." Physical review A 38.6: 3098, (1988)
  • .Lee, Chengteh, Weitao Yang, and Robert G. Parr. "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density."Physical review B 37.2: 785, (1988)
  • . M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery,Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, et al., Gaussian 03, Revision E.01 (Gaussian Inc., Pittsburgh, PA, 2003).
  • . Godbout, Nathalie, et al. "Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation." Canadian Journal of Chemistry 70.2: 560-571, (1992).
  • . Neese, F., “Prediction of electron paramagnetic resonance g-values by Coupled Perturbed Hartree-Fock and Kohn-Sham Theory.” J. Chem. Phys. 115:11080–11096, (2001).

Year 2017, Volume: 30 Issue: 1, 161 - 165, 14.03.2017

Ömer Dereli Yusuf Erdoğdu Levent Ateş Ebru Karakaş Sarıkaya F. Pınar Özturan

Abstract

References

  • .Sarıkaya, E. K., Dereli, Ö., Erdoğdu, Y., & Güllüoğlu, M. T., “Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method.”Journal of Molecular Structure, 1049: 220-226, (2013)
  • Sarıkaya, E. K., Dereli, Ö., “Molecular structure and vibrational spectra of 7-Methoxy-4-methylcoumarin by density functional method.” Journal of Molecular Structure, 1052: 214-220, (2013).
  • Sarıkaya, E. K., & Dereli, Ö.,Study on molecular structure and vibrational spectra of 5, 7-dimethoxycoumarin using DFT: A combined experimental and quantum chemical approach. Optics and Spectroscopy,117(2): 240-249, (2014).
  • Sayin, U., Yuksel, H., Yildirim, B., & Birey, M., “EPR of gamma irradiated single crystals of amphi-chloroglyoxime.” Radiation Effects & Defects in Solids, 161(4):241-245, (2006).
  • Turkkan, E., Dereli, O., Tasdemir, H. U., & Cavusoglu, H., “Density functional theory–electron paramagnetic resonance study of gamma-irradiated single crystal of amphi-chloroglyoxime.” Radiation Effects and Defects in Solids, 164(2): 73-82., (2009).
  • Livingston, R., & Zeldes, H., “Paramagnetic resonance study of liquids during photolysis VII. Nitrilest.” Journal of Magnetic Resonance (1969):1(1), 169-177, (1969)
  • Spartan 08 (Wavefunction Inc., Irvine, CA, 2008).
  • . Becke, Axel D. "Density‐functional thermochemistry. III. The role of exact exchange." The Journal of chemical physics 98.7: 5648-5652, (1993)
  • . Becke, Axel D. "Density-functional exchange-energy approximation with correct asymptotic behavior." Physical review A 38.6: 3098, (1988)
  • .Lee, Chengteh, Weitao Yang, and Robert G. Parr. "Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density."Physical review B 37.2: 785, (1988)
  • . M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery,Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, et al., Gaussian 03, Revision E.01 (Gaussian Inc., Pittsburgh, PA, 2003).
  • . Godbout, Nathalie, et al. "Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation." Canadian Journal of Chemistry 70.2: 560-571, (1992).
  • . Neese, F., “Prediction of electron paramagnetic resonance g-values by Coupled Perturbed Hartree-Fock and Kohn-Sham Theory.” J. Chem. Phys. 115:11080–11096, (2001).
There are 13 citations in total.

Details

Journal Section Physics
Authors

Ömer Dereli

Yusuf Erdoğdu This is me

Levent Ateş This is me

Ebru Karakaş Sarıkaya This is me

F. Pınar Özturan This is me

Publication Date March 14, 2017
Published in Issue Year 2017 Volume: 30 Issue: 1

Cite

APA Dereli, Ö., Erdoğdu, Y., Ateş, L., Karakaş Sarıkaya, E., et al. (2017). MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE. Gazi University Journal of Science, 30(1), 161-165.
AMA Dereli Ö, Erdoğdu Y, Ateş L, Karakaş Sarıkaya E, Özturan FP. MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE. Gazi University Journal of Science. March 2017;30(1):161-165.
Chicago Dereli, Ömer, Yusuf Erdoğdu, Levent Ateş, Ebru Karakaş Sarıkaya, and F. Pınar Özturan. “MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE”. Gazi University Journal of Science 30, no. 1 (March 2017): 161-65.
EndNote Dereli Ö, Erdoğdu Y, Ateş L, Karakaş Sarıkaya E, Özturan FP (March 1, 2017) MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE. Gazi University Journal of Science 30 1 161–165.
IEEE Ö. Dereli, Y. Erdoğdu, L. Ateş, E. Karakaş Sarıkaya, and F. P. Özturan, “MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE”, Gazi University Journal of Science, vol. 30, no. 1, pp. 161–165, 2017.
ISNAD Dereli, Ömer et al. “MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE”. Gazi University Journal of Science 30/1 (March 2017), 161-165.
JAMA Dereli Ö, Erdoğdu Y, Ateş L, Karakaş Sarıkaya E, Özturan FP. MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE. Gazi University Journal of Science. 2017;30:161–165.
MLA Dereli, Ömer et al. “MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE”. Gazi University Journal of Science, vol. 30, no. 1, 2017, pp. 161-5.
Vancouver Dereli Ö, Erdoğdu Y, Ateş L, Karakaş Sarıkaya E, Özturan FP. MOLECULE AND RADICAL STRUCTURES OF ISOBUTYRONITRILE. Gazi University Journal of Science. 2017;30(1):161-5.