SavedAdd your journal

Journals / International Journal of Chemistry and Technology / 2020 / Volume: 4 Issue: 2

Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)

Kani Arıcı(KİLİS 7 ARALIK ÜNİVERSİTESİ, FEN-EDEBİYAT FAKÜLTESİ)0000-0001-7947-0766
Rafet Yılmaz(YÜZÜNCÜ YIL ÜNİVERSİTESİ, FEN FAKÜLTESİ)0000-0003-2734-8763
Pages
—
Publication Date
2020-12-31
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The results were seen to be quite compatible with each other.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this study, the molecular geometry of 4-Cyanostyrene molecule was optimized by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set in the ground state.
📊
Key Findings & Data:After the optimization, infrared vibration bands of 4-Cyanostyrene molecule were calculated by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set.
💡
Conclusion & Impact:The results were seen to be quite compatible with each other.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:4-Cyanostyrene · Harteree-Fock (HF) · density functional theory (DFT)

Abstract

In this study, the molecular geometry of 4-Cyanostyrene molecule was optimized by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set in the ground state. After the optimization, infrared vibration bands of 4-Cyanostyrene molecule were calculated by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set. The theoretically calculated vibrational frequencies were multiplied by a scalar factor to correlate to experimental results. These theoretically obtained frequencies were compared exactly with the experimental results of 4-Cyanostyrene. All calculated frequencies were discussed. Finally, the correlation graphs of the theoretical and experimental results were obtained. The results were seen to be quite compatible with each other.

🔖

Cite This Article

Arıcı, K., Yılmaz, R. (2020). Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT). International Journal of Chemistry and Technology, Volume: 4 Issue: 2. https://doi.org/10.32571/ijct.756992

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (36)

  1. Rappaport, S. M.; Yeowell-O'Connell, K.; Bodell, W.; Yager, J. W.; Symanski, E. Cancer Res. 1996, 56 (23), 5410-5416.
  2. Kogevinas, M.; Ferro, G.; Andersen, A. et al. Scand. J. Work Env. Hea. 1994, 20 (4), 251-261.
  3. Coggon, D.; Ntani, G.; Harris, E. C.; Palmer, K. T. Occup. Environ. Med. 2015, 72 (3), 165-170.
  4. Christensen, M. S.; Vestergaard, J. M.; d’Amore, F. et al. Epidemiology 2018, 29 (3), 342-351.
  5. Collins, J. J.; Bodner, K. M.; Bus, J. S. Epidemiology 2013, 24 (2), 195-203.
  6. Nissen, M. S.; Stokholm, Z. A.; Christensen, M. S.; Schlünssen, V.; Vestergaard, J. M.; Iversen, I. B.; Kolstad, H. A. Occup. Environ. Med. 2018, 75 (6), 412-414.
  7. Cruzan, G.; Bus, J. S.; Banton, M. I.; Sarang, S. S.; Waites, R.; Layko, D. B.; Raymond, J.; Dodd, D.; Andersen, M. E. Toxicol. Sci. 2017, 159 (2), 413-421.
  8. Cruzan, G.; Cushman, J. R.; Andrews, L.S.; et al. J. Appl Toxicol. 2001, 21 (3), 185–198.
  9. Ponomarkov, V.; Tomatis, L. Scand. J. Work Environ. Hea. 1978, 4 (2), 127–135.
  10. Conti, B.; Maltoni, C.; Perino, G.; Ciliberti, A. Ann. NY Acad. Sci. 1988, 534 (1), 203-234.
  11. Hollas, J. M.; Khalilipour, E.; Thakur, S. N. J. Mol. Spectrosc. 1978, 73 (2), 240-265.
  12. Zilberg, S.; Haas, Y. J. Chem. Phys. 1995, 103 (1), 20-36.
  13. Bock, C. W.; Trachtman, M.; George, P. Chem. Phys. 1985, 83 (3), 431-443.
  14. Frisch, M. J.; Trucks, G. W. Schlegel, H. B. et al. GAUSSIAN 09: Revision C.02 (Pittsburg, PA: Gaussian Inc.) 2009.
  15. Frisch, A.; Nielsen, A. B.; Holder, A. J. Gauss 09 View User Manual (Pittsburg: Gaussian Inc.) 2009.
  16. https://www.acros.com/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=4-Cyanostyrene (accessed 01.05.2020).
  17. Smith, B. C. Infrared Spectral Interpretation: A Systematic Approach; CRC Press, New York, 1998.
  18. Rao, J. M. Organic Spectroscopy Principles and Applications, Narosa Publishing House, New Delhi, 2000.
  19. Kanamori, H.; Endo, Y.; Hirota, E. J. Chem. Phys. 1990, 92 (1), 197-205.
  20. Kim, E.; Yamamoto, S. J. Chem. Phys. 2002, 116 (24), 10713-10718.
  21. Tanaka, K.; Toshimitsu, M.; Harada, K.; Tanaka, T. J. Chem. Phys. 2004, 120 (8), 3604-3618.
  22. Shepherd, R. A.; Doyle, T. J.; Graham, W. R. M. J. Chem. Phys. 1988, 89 (5), 2738-2742.
  23. Tanskanen, H.; Khriachtchev, L.; Rasanen, M.; Feldman, V. I.; Sukhov, F. F.; Orlov, A. Y.; Tyurin, D. A. J. Chem. Phys. 2005, 123 (6), 064318.
  24. Paolucci, D. M.; Gunkelman, K.; McMahon, M. T.; McHugh, J.; Abrash, S. A. J. Phys. Chem. 1995, 99, 10506-10510.
  25. Forney; D.; Jacox, M. E.; Thompson, W. E. J. Mol. Spectrosc. 1995, 170, 178-214.
  26. Nikow; M.; Wilhelm, M. J.; Dai, H. L. J. Phys. Chem. A 2009, 113 (31), 8857-8870.
  27. Dollish, F. R.; Fateley, W. G.; Bentley, F. F. Characteristic Raman Frequencies of Organic Compounds; Wiley: N.Y., USA, 1974.
  28. Bellamy, L. J. The Infrared Spectra of Complex Molecules; Wiley: N.Y., USA, 1975.
  29. Lin-Vien, D.; Colthup; N. B.; Fateley; W. G.; Grasselli; J. G. The Handbook of Infrared and Raman Characteristics frequencies of Organic Molecules Academic Press: San Diego, California, 1991.
  30. Socrates, G. Infrared and Raman Characteristic Group Frequencies, 3rd ed.; Wiley: N.Y., USA, 2004.
  31. Krishnakumar, V.; Prabavathi; N. Spectrochim. Acta A 2008, 71 (12), 449-457.
  32. Altun, A.; Gölcük, K.; Kumru, M. J. Mol. Struc-Theochem 2003, 637, 155-169.
  33. Singh, S. J.; Pandey, S. M. Indian J. Pure Ap. Phy. 1974, 12, 300-304.
  34. Lee, S. Y. B. Korean Chem. Soc. 1998, 19 (1), 93-98.
  35. Wheeless, C. J.; Zhou, X.; Liu; R. J. Phys. Chem. 1995, 99 (33), 12488-12492.
  36. https://www.acros.com/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=4-Cyanostyrene (accessed 01.05.2020).