zhpsЖурнал прикладной спектроскопииZhurnal Prikladnoii Spektroskopii0514-7506B. I. Stepanov Institute of Physics of the National Academy of Scienceszhps-266Research Article******ИССЛЕДОВАНИЕ 5-МЕТИЛФУРФУРОЛОВ С ПОМОЩЬЮ КР- И ИК-ФУРЬЕ-СПЕКТРОСКОПИИ И ЧИСЛЕННЫХ МЕТОДОВFT-IR AND RAMAN SPECTROSCOPY AND COMPUTATION OF 5-METHYLFURFURALErdogduY. .ErdogduY. .yusuferdogdu@gmail.comSertbakanT. R.SertbakanT. R.noemail@neicon.ruGüllüoğluM. T.GüllüoğluM. T.noemail@neicon.ruYurdakulŞ. .YurdakulŞ. .noemail@neicon.ruGüvenirA. .GüvenirA. .noemail@neicon.ruУниверситет ГазиGazi UniversityУниверситет Ахи ЕвранAhi Evran UniversityУниверситет ХарранHarran University201810032020853512(1)-512(8)Copyright © Erdogdu Y..., Sertbakan T.R., Güllüoğlu M.T., Yurdakul Ş..., Güvenir A..., 20202020Erdogdu Y..., Sertbakan T.R., Güllüoğlu M.T., Yurdakul Ş..., Güvenir A...Erdogdu Y..., Sertbakan T.R., Güllüoğlu M.T., Yurdakul Ş..., Güvenir A...Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://zhps.ejournal.by/jour/article/view/266

5-Метилфурфурол изучен с помощью колебательной (ИК и КР) спектроскопии и численных методов (B3LYP и MP2). Измерены КР- и ИК-фурье-спектры в KBr при комнатной температуре. Конформационный анализ молекулы 5-метилфурфурола, расчеты ее молекулярной структуры, колебательного спектра и торсионного барьера выполнены с помощью программ Gaussian09 и Spartan 08. Полученные результаты использованы при анализе экспериментальных колебательных спектров молекулы 5-метилфурфурола.

5-Methylfurfural was studied by vibrational (IR and Raman) spectroscopy and computational methods (DFT/B3LYP&MP2). FT-IR and FT-Raman spectra in KBr (at room temperature) were collected. Gaussian 09 and Spartan 08 programs were used for conformational analysis and calculations of molecular structure, torsional barrier, and vibrational spectral data for the 5MF molecule. The obtained results were used in the analysis of experimental vibrational spectra of 5MF molecule.

5-метилфурфуролтеория функционала плотностиКР- и ИК-фурье-спектры5-methylfurfuralDFT/B3LYPMP2FT-IR and FT-Raman spectraReferencesA. J. Ragauskas, et al., Science, 311, 484 (2006).A. J. Ragauskas, et al., Science, 311, 484 (2006).J. N. Chheda, Y. R. Leshkov, J. A. Dumesic, Green Chem., 9, 342-350 (2007).J. N. Chheda, Y. R. Leshkov, J. A. Dumesic, Green Chem., 9, 342-350 (2007).M. Rose, R. Palkovits, Macromol. Rapid Commun., 32, 1299-1311 (2011).M. Rose, R. Palkovits, Macromol. Rapid Commun., 32, 1299-1311 (2011).G. W. Huber, S. Iborra, A. Corma, Chem. Rev., 106, 4044 (2006).G. W. Huber, S. Iborra, A. Corma, Chem. Rev., 106, 4044 (2006).D. Vlachos, J. Chen, R. Gorte, G. Huber, M. Tsapatsis, Catal. Lett., 140, 77 (2010).D. Vlachos, J. Chen, R. Gorte, G. Huber, M. Tsapatsis, Catal. Lett., 140, 77 (2010).M. Bicker, J. Hirth, H. Vogel, Green Chem., 5, 280 (2003).M. Bicker, J. Hirth, H. Vogel, Green Chem., 5, 280 (2003).J. P. Lange, E. van der Heide, J. van Buijtenen, R. Price, Chem. Sus. Chem., 5, 150 (2012).J. P. Lange, E. van der Heide, J. van Buijtenen, R. Price, Chem. Sus. Chem., 5, 150 (2012).G. Allen, H. J. Bernstein, Can. J. Chem., 33, 1055 (1955).G. Allen, H. J. Bernstein, Can. J. Chem., 33, 1055 (1955).K. Dahlqvist, S. Forsen, J. Phys. Chem., 69, 4020 (1965).K. Dahlqvist, S. Forsen, J. Phys. Chem., 69, 4020 (1965).R. S. Abraham, T. M. Siverns, Tetrahedron, 28, 3015-3024 (1972).R. S. Abraham, T. M. Siverns, Tetrahedron, 28, 3015-3024 (1972).D. J. Chadwick, G. D. Meakins, E. E. Richards, Tetrahedron Lett., 36, 3183 (1974).D. J. Chadwick, G. D. Meakins, E. E. Richards, Tetrahedron Lett., 36, 3183 (1974).D. P. Roques, S. Combrisson, F. Wehrli, Tetrahedron Lett., 12, 104 (1975).D. P. Roques, S. Combrisson, F. Wehrli, Tetrahedron Lett., 12, 104 (1975).C. Petrongolo, Chem. Phys. Lett., 42, 5-12 (1976).C. Petrongolo, Chem. Phys. Lett., 42, 5-12 (1976).I. G. Joh, L. Radom, J. Am. Chem. Sot., 100, 3981 (1978).I. G. Joh, L. Radom, J. Am. Chem. Sot., 100, 3981 (1978).T. S. Little, J. Qin, J. R. Durig, Spectrochim. Acta, A, 45, 789 (1989).T. S. Little, J. Qin, J. R. Durig, Spectrochim. Acta, A, 45, 789 (1989).L. A. Montero, R. Jonte, L. A. Gonzalez, J. R. Diaz, R. Alvarez Idaboy, J. Phys. Chem., 98, 5607 (1994).L. A. Montero, R. Jonte, L. A. Gonzalez, J. R. Diaz, R. Alvarez Idaboy, J. Phys. Chem., 98, 5607 (1994).R. Crespo-Otero, L. A. Montero, G. Rosquete, J. A. Padron-Garcia, R. H. Gonzalez-Jonte, J. Comput. Chem., 25, 3 (2003).R. Crespo-Otero, L. A. Montero, G. Rosquete, J. A. Padron-Garcia, R. H. Gonzalez-Jonte, J. Comput. Chem., 25, 3 (2003).F. A. Miller, W. G. Fateley, R. E. Witkowski, Spectrochim. Acta A, 23, 891-908 (1967).F. A. Miller, W. G. Fateley, R. E. Witkowski, Spectrochim. Acta A, 23, 891-908 (1967).R. A. Motiyenko, E. A. Alekseev, S. F. Dyubko, J. Mol. Spectrosc., 244, 9-12 (2007).R. A. Motiyenko, E. A. Alekseev, S. F. Dyubko, J. Mol. Spectrosc., 244, 9-12 (2007).Spartan 08, Wavefunction Inc., Irvine, CA 92612, USA (2008).Spartan 08, Wavefunction Inc., Irvine, CA 92612, USA (2008).T. A. Halgren, J. Comput. Chem., 17, 490-519 (1996).T. A. Halgren, J. Comput. Chem., 17, 490-519 (1996).Gaussian 09, Revision B.01, Gaussian Inc., Wallingford, CT (2010).Gaussian 09, Revision B.01, Gaussian Inc., Wallingford, CT (2010).R. D. Dennington, T. A. Keith, J. M. Millam, GaussView 5, Gaussian Inc. (2008).R. D. Dennington, T. A. Keith, J. M. Millam, GaussView 5, Gaussian Inc. (2008).A. D. Becke, J. Chem. Phys., 98, 5648-5652 (1993).A. D. Becke, J. Chem. Phys., 98, 5648-5652 (1993).Modern Density Functional Theory: a Tool for Chemistry, Eds. J. M. Seminario, P. Politzer, 2, Elsevier, Amsterdam (1995)Modern Density Functional Theory: a Tool for Chemistry, Eds. J. M. Seminario, P. Politzer, 2, Elsevier, Amsterdam (1995)A. D. Becke, J. Chem. Phys., 107, 8554-8560 (1997).A. D. Becke, J. Chem. Phys., 107, 8554-8560 (1997).C. Lee, W. Yang, R. G. Parr, Phys. Rev. B, 37, 785-789 (1988).C. Lee, W. Yang, R. G. Parr, Phys. Rev. B, 37, 785-789 (1988).W. J. Hehre, L. Random, P. V. R. Schleyer, J. A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York (1986).W. J. Hehre, L. Random, P. V. R. Schleyer, J. A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York (1986).M. A. Palafox, G. Tardajos, A. G. Martines, V. K. Rastogi, D. Mishra, S. P. Ojha, W. Kiefer, Chem. Phys., 340, 17 (2007).M. A. Palafox, G. Tardajos, A. G. Martines, V. K. Rastogi, D. Mishra, S. P. Ojha, W. Kiefer, Chem. Phys., 340, 17 (2007).N. C. Handy, P. E. Masley, R. D. Amos, J. S. Andrews, C. W. Murray, G. Laming, Chem. Phys. Lett., 197, 506 (1992).N. C. Handy, P. E. Masley, R. D. Amos, J. S. Andrews, C. W. Murray, G. Laming, Chem. Phys. Lett., 197, 506 (1992).SQM version 2.0, Scaled Quantum Mechanical Force Field, Green Acres Road, Fayetteville, Arkansas, USA (2013).SQM version 2.0, Scaled Quantum Mechanical Force Field, Green Acres Road, Fayetteville, Arkansas, USA (2013).512-9 J. Baker, A. A. Jarzecki, P. Pulay, J. Phys. Chem. A, 102, 1412-1424 (1998).512-9 J. Baker, A. A. Jarzecki, P. Pulay, J. Phys. Chem. A, 102, 1412-1424 (1998).D. Michalska, R. Wysokinski, Chem. Phys. Lett., 403, 211 (2005).D. Michalska, R. Wysokinski, Chem. Phys. Lett., 403, 211 (2005).T. Shalumova, J. M. Tanski, Acta Cryst., E66, 2266 (2010).T. Shalumova, J. M. Tanski, Acta Cryst., E66, 2266 (2010).Ö. Dereli, S. Sudha, N. Sundaraganesan, J. Mol. Struct., 994, 379-386 (2011).Ö. Dereli, S. Sudha, N. Sundaraganesan, J. Mol. Struct., 994, 379-386 (2011).D. Sajan, Y. Erdogdu, R. Reshmy, Ö. Dereli, K. Kurien Thomas, I. Hubert Joe, Spectrochim. Acta, A, 82, 118-125 (2011).D. Sajan, Y. Erdogdu, R. Reshmy, Ö. Dereli, K. Kurien Thomas, I. Hubert Joe, Spectrochim. Acta, A, 82, 118-125 (2011).M. Arockia Doss et al., Spectrochim. Acta, A: Mol. Biomol. Spectrosc., 151, 773-784 (2015).M. Arockia Doss et al., Spectrochim. Acta, A: Mol. Biomol. Spectrosc., 151, 773-784 (2015).T. Kim, R. S. Assary, L. A. Curtiss, C. L. Marshall1, P. C. Stair, J. Raman Spectrosc., 42, 2069-2076 (2011).T. Kim, R. S. Assary, L. A. Curtiss, C. L. Marshall1, P. C. Stair, J. Raman Spectrosc., 42, 2069-2076 (2011).T. Iliescu, F. D. Irimie, M. Bolboaca, C. Paisz, W. Kiefer, Vibr. Spectrosc., 29, 235-239 (2002).T. Iliescu, F. D. Irimie, M. Bolboaca, C. Paisz, W. Kiefer, Vibr. Spectrosc., 29, 235-239 (2002).S. Subashchandrabose, H. SaleemY. Erdogdu, Ö. Dereli, V. Thanikachalam, J. Jayabharathi, Spectrochim. Acta, A, 86, 231-241 (2012).S. Subashchandrabose, H. SaleemY. Erdogdu, Ö. Dereli, V. Thanikachalam, J. Jayabharathi, Spectrochim. Acta, A, 86, 231-241 (2012).F. J. Luque, J. M. Lopez, M. Orozco, Theor. Chem. Acc., 103, 343-345 (2000).F. J. Luque, J. M. Lopez, M. Orozco, Theor. Chem. Acc., 103, 343-345 (2000).N. Okulik, A.H. Jubert, Internet Electron. J. Mol. Des., 4, 17-30 (2005).N. Okulik, A.H. Jubert, Internet Electron. J. Mol. Des., 4, 17-30 (2005).C. Parlak, M. Akdogan, G. Yildirim, N. Karagoz, E. Budak, C. Terzioglu, Spectrochim. Acta, A, 79, 263-271 (2011).C. Parlak, M. Akdogan, G. Yildirim, N. Karagoz, E. Budak, C. Terzioglu, Spectrochim. Acta, A, 79, 263-271 (2011).K. Fukui, Science, 218, 747 (1982).K. Fukui, Science, 218, 747 (1982).G. Gece, Corros. Sci., 50, 2981-2992 (2008).G. Gece, Corros. Sci., 50, 2981-2992 (2008).T. A. Koopmans, Physica, 1, 104-113 (1933).T. A. Koopmans, Physica, 1, 104-113 (1933).

The authors declare that there are no conflicts of interest present.