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

Kani Arıcı; Rafet Yılmaz

doi:10.32571/ijct.756992

EN

Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and 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.

Keywords

Supporting Institution

Kilis 7 Aralık Üniversitesi BAP birimi

Project Number

Kilis 7 Aralık University, project number: 2010/02/08.

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Details

Primary Language

English

Subjects

Metrology, Applied and Industrial Physics

Journal Section

Research Article

Authors

Kani Arıcı ^*
0000-0001-7947-0766
Türkiye

Rafet Yılmaz
0000-0003-2734-8763
Türkiye

Publication Date

December 31, 2020

Submission Date

June 23, 2020

Acceptance Date

September 9, 2020

Published in Issue

Year 2020 Volume: 4 Number: 2

DOI

https://doi.org/10.32571/ijct.756992

IZ

https://izlik.org/JA39NW33LK

Cite

RIS / Bibtex

APA

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, 4(2), 156-161. https://doi.org/10.32571/ijct.756992

AMA

1.Arıcı K, Yılmaz R. Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT). Int. J. Chem. Technol. 2020;4(2):156-161. doi:10.32571/ijct.756992

Chicago

Arıcı, Kani, and Rafet Yılmaz. 2020. “Calculation of the Infrared Spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)”. International Journal of Chemistry and Technology 4 (2): 156-61. https://doi.org/10.32571/ijct.756992.

EndNote

Arıcı K, Yılmaz R (December 1, 2020) Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT). International Journal of Chemistry and Technology 4 2 156–161.

IEEE

[1]K. Arıcı and R. Yılmaz, “Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)”, Int. J. Chem. Technol., vol. 4, no. 2, pp. 156–161, Dec. 2020, doi: 10.32571/ijct.756992.

ISNAD

Arıcı, Kani - Yılmaz, Rafet. “Calculation of the Infrared Spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)”. International Journal of Chemistry and Technology 4/2 (December 1, 2020): 156-161. https://doi.org/10.32571/ijct.756992.

JAMA

1.Arıcı K, Yılmaz R. Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT). Int. J. Chem. Technol. 2020;4:156–161.

MLA

Arıcı, Kani, and Rafet Yılmaz. “Calculation of the Infrared Spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)”. International Journal of Chemistry and Technology, vol. 4, no. 2, Dec. 2020, pp. 156-61, doi:10.32571/ijct.756992.

Vancouver

1.Kani Arıcı, Rafet Yılmaz. Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT). Int. J. Chem. Technol. 2020 Dec. 1;4(2):156-61. doi:10.32571/ijct.756992

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