Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations

Kani Arıcı

doi:10.32571/ijct.338939

EN

Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations

Abstract

The infrared vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline (4H3CN7CLQ) molecule in the solid phase were download from the NIST Chemistry WebBook. In order to calculate the frequency of molecular vibrations the 4H3CN7CLQ molecule was optimized in the HF and DFT theories in the basic case. All frequencies calculated with HF/6-311G(dp) and DFT/B3LYP/6-311G(dp) were scaled to 0.9085 and 0.9669, respectively. All calculations were not limited and performed on a personal computer using GaussView visualization and GAUSSIAN09 program package. The frequencies values obtained by scaling were compared with the experimental values one by one. Correlation graphs were drawn between experimental and theoretical values. However, some modes of vibration frequencies are also provided. The frequency values obtained from the HF and DFT methods are seen in good agreement with the experimental data.

Keywords

4-hydroxy-3-cyano-7-chloro-quinoline,IR,HF,DFT

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Details

Primary Language

English

Subjects

Chemical Engineering

Journal Section

Research Article

Authors

Kani Arıcı
0000-0001-7947-0766
Türkiye

Publication Date

October 26, 2017

Submission Date

September 19, 2017

Acceptance Date

October 24, 2017

Published in Issue

Year 2017 Volume: 1 Number: 1

DOI

https://doi.org/10.32571/ijct.338939

IZ

https://izlik.org/JA42GP66KT

Cite

RIS / Bibtex

APA

Arıcı, K. (2017). Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations. International Journal of Chemistry and Technology, 1(1), 24-29. https://doi.org/10.32571/ijct.338939

AMA

1.Arıcı K. Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations. Int. J. Chem. Technol. 2017;1(1):24-29. doi:10.32571/ijct.338939

Chicago

Arıcı, Kani. 2017. “Vibrational Spectra of 4-Hydroxy-3-Cyano-7-Chloro-Quinoline by Density Functional Theory and Ab Initio Hartree-Fock Calculations”. International Journal of Chemistry and Technology 1 (1): 24-29. https://doi.org/10.32571/ijct.338939.

EndNote

Arıcı K (December 1, 2017) Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations. International Journal of Chemistry and Technology 1 1 24–29.

IEEE

[1]K. Arıcı, “Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations”, Int. J. Chem. Technol., vol. 1, no. 1, pp. 24–29, Dec. 2017, doi: 10.32571/ijct.338939.

ISNAD

Arıcı, Kani. “Vibrational Spectra of 4-Hydroxy-3-Cyano-7-Chloro-Quinoline by Density Functional Theory and Ab Initio Hartree-Fock Calculations”. International Journal of Chemistry and Technology 1/1 (December 1, 2017): 24-29. https://doi.org/10.32571/ijct.338939.

JAMA

1.Arıcı K. Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations. Int. J. Chem. Technol. 2017;1:24–29.

MLA

Arıcı, Kani. “Vibrational Spectra of 4-Hydroxy-3-Cyano-7-Chloro-Quinoline by Density Functional Theory and Ab Initio Hartree-Fock Calculations”. International Journal of Chemistry and Technology, vol. 1, no. 1, Dec. 2017, pp. 24-29, doi:10.32571/ijct.338939.

Vancouver

1.Kani Arıcı. Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations. Int. J. Chem. Technol. 2017 Dec. 1;1(1):24-9. doi:10.32571/ijct.338939

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