Öz
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
Anahtar Kelimeler
Isobutyronitrile Molecular Structure Radical Structure DFT computations EPR parameters
Kaynakça
- .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).
Öz
Kaynakça
- .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).
Ayrıntılar
| Bölüm | Physics |
|---|---|
| Yazarlar | |
| Yayımlanma Tarihi | 14 Mart 2017 |
| Yayımlandığı Sayı | Yıl 2017 Cilt: 30 Sayı: 1 |