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

Research Article

Year 2017, Volume: 1 Issue: 1, 24 - 29, 26.10.2017

Kani Arıcı

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

Cited By: 3

Abstract

References

1. Bambury, R.E. In Burger’s Medicinal Chemistry, Part II, Wolff ,M.E (Ed.), John Wiley, New York, 1979, pp. 41–81.
2. Martell, A.E.; Calvin, M., Chemistry of the Metal Chelate Compounds, Chapter 10, Prentice Hall, Englewood Cliffs, 1959.
3. Vaichulis, J. A., U.S. Patent 3272, 352, 1966.
4. Schmidt, L.H. Annu. Rev. Microbiol. 1969, 23, 427-454.
5. Dietrich, H. Swiss Patent 454874, 1968.
6. Hoffman La Roche Co., Swiss Patent 416648, 1967.
7. Arjunan, V.; Mohanb, S.; Ravindranc, P.; Mythilid, C.V. Spectrochım. Acta A. 2009, 72, 783-788.
8. Arıcı, K.; Yılmaz, R. Asian J. Chem. 2013, 25, 13, 7106-7114.
9. NIST Chemistry WebBook. http://webbook.nist.gov/chemistry (accessed July 7, 2017).
10. Vosko, S.H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
11. Kral Irikura, K.; Russel Johnson III, D.; Raghu Kacker, N. J. Phys. Chem. A, 2005, 109, 8426-8435.
12. Frisch, A.; Nielsen, A. B.; Holder. A. J. Gaussview Users Manuel, (Gaussian inc., Pittsburg, 2009).
13. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H.P.; Bloino, A.F. J.; Zheng, G.; Sonnenberg, J.L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J.; Jr.A.; Peralta, J.E.; Ogliaro, F.; Bearpark, M.; Heyd, J.J.; Brothers, E.; Kudin, K.N.; Staroverov, V.N.; Kobayashi, R.; Normand, J.; Rendell, K. A.; Burant, J.C.; Iyengar, S.S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J.M.; Klene, M.; Knox, J.E.; Knox, J.B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R.E.; Yazyev, O.; Austin, A.J.; Cammi, R.; Pomelli, C.; Ochterski, J.W.; Martin, R.L.; Morokuma, K.; Zakrzewski, V.G.; Voth, G.A.; Salvador, P.;Dannenberg, J.J.; Dapprich, S.; Daniels, A.D.; Farkas, O.; Foresman, J.B.; Ortiz, J.V.; Cioslowski, J.; Fox, D.J. Gaussian 09, Revision A.02, Gaussian Inc., Wallingford CT, 2009.
14. Michalska, D.; Bienko, D.C.; Bienko, A.J.A.; Latajaka, Z. J. Phys. Chem. 1996, 100, 17786-17790.
15. Krishnakumar, V.; Muthunatesan, S. Spectrochım. Acta A. 2006, 65, 815-825.
16. Sathyanarayana, D.N. Vibrational Spectroscopy-Theory and Applications, ed. 2, New Age International (P) Limited Publishers, New Delhi, 2004.
17. Singh, D.N.; Singh, I.D.; Yadav, R.A. Indian J. Phys. 2002, 76B, 307-318.
18. Krishnakumar, V. R.; John X. Indian J. Pure Appl. Phys. 2003, 41, 597-601.
19. Sharma, A.; Gupta, V.P.; Virdi, A. Indian J. Pure Appl. Phys. 2004, 42, 251-257.
20. Krishnakumar, V.; Prabavathi, N. Spectrochım Acta A. 2008, 71, 449-457.
21. Altun, A.; Golcuk,K.; Kumru, M. J. Mol. Struc. (THEOCHEM) 2003, 637, 155-169.
22. Singh,S.J.; Pandey, S.M. Indian J. Pure Appl. Phys. 1974, 12, 300- 305.
23. Ramana Rao, B. G. J. Raman Spect. 1989, 20, 439- 448.
24. Kitson, R. E.; Griffith, N. E. Anal. Chem. 1952, 24, 334-341.
25. Gunasekaran, S.; Natarajan,R.K.; Syamala, D.; Rathika, R. Indian J. Pure Appl. Phys. 2006, 44, 315-319.

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

Year 2017, Volume: 1 Issue: 1, 24 - 29, 26.10.2017

Kani Arıcı

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

Cited By: 3

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

References

1. Bambury, R.E. In Burger’s Medicinal Chemistry, Part II, Wolff ,M.E (Ed.), John Wiley, New York, 1979, pp. 41–81.
2. Martell, A.E.; Calvin, M., Chemistry of the Metal Chelate Compounds, Chapter 10, Prentice Hall, Englewood Cliffs, 1959.
3. Vaichulis, J. A., U.S. Patent 3272, 352, 1966.
4. Schmidt, L.H. Annu. Rev. Microbiol. 1969, 23, 427-454.
5. Dietrich, H. Swiss Patent 454874, 1968.
6. Hoffman La Roche Co., Swiss Patent 416648, 1967.
7. Arjunan, V.; Mohanb, S.; Ravindranc, P.; Mythilid, C.V. Spectrochım. Acta A. 2009, 72, 783-788.
8. Arıcı, K.; Yılmaz, R. Asian J. Chem. 2013, 25, 13, 7106-7114.
9. NIST Chemistry WebBook. http://webbook.nist.gov/chemistry (accessed July 7, 2017).
10. Vosko, S.H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
11. Kral Irikura, K.; Russel Johnson III, D.; Raghu Kacker, N. J. Phys. Chem. A, 2005, 109, 8426-8435.
12. Frisch, A.; Nielsen, A. B.; Holder. A. J. Gaussview Users Manuel, (Gaussian inc., Pittsburg, 2009).
13. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G.A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H.P.; Bloino, A.F. J.; Zheng, G.; Sonnenberg, J.L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J.; Jr.A.; Peralta, J.E.; Ogliaro, F.; Bearpark, M.; Heyd, J.J.; Brothers, E.; Kudin, K.N.; Staroverov, V.N.; Kobayashi, R.; Normand, J.; Rendell, K. A.; Burant, J.C.; Iyengar, S.S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J.M.; Klene, M.; Knox, J.E.; Knox, J.B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R.E.; Yazyev, O.; Austin, A.J.; Cammi, R.; Pomelli, C.; Ochterski, J.W.; Martin, R.L.; Morokuma, K.; Zakrzewski, V.G.; Voth, G.A.; Salvador, P.;Dannenberg, J.J.; Dapprich, S.; Daniels, A.D.; Farkas, O.; Foresman, J.B.; Ortiz, J.V.; Cioslowski, J.; Fox, D.J. Gaussian 09, Revision A.02, Gaussian Inc., Wallingford CT, 2009.
14. Michalska, D.; Bienko, D.C.; Bienko, A.J.A.; Latajaka, Z. J. Phys. Chem. 1996, 100, 17786-17790.
15. Krishnakumar, V.; Muthunatesan, S. Spectrochım. Acta A. 2006, 65, 815-825.
16. Sathyanarayana, D.N. Vibrational Spectroscopy-Theory and Applications, ed. 2, New Age International (P) Limited Publishers, New Delhi, 2004.
17. Singh, D.N.; Singh, I.D.; Yadav, R.A. Indian J. Phys. 2002, 76B, 307-318.
18. Krishnakumar, V. R.; John X. Indian J. Pure Appl. Phys. 2003, 41, 597-601.
19. Sharma, A.; Gupta, V.P.; Virdi, A. Indian J. Pure Appl. Phys. 2004, 42, 251-257.
20. Krishnakumar, V.; Prabavathi, N. Spectrochım Acta A. 2008, 71, 449-457.
21. Altun, A.; Golcuk,K.; Kumru, M. J. Mol. Struc. (THEOCHEM) 2003, 637, 155-169.
22. Singh,S.J.; Pandey, S.M. Indian J. Pure Appl. Phys. 1974, 12, 300- 305.
23. Ramana Rao, B. G. J. Raman Spect. 1989, 20, 439- 448.
24. Kitson, R. E.; Griffith, N. E. Anal. Chem. 1952, 24, 334-341.
25. Gunasekaran, S.; Natarajan,R.K.; Syamala, D.; Rathika, R. Indian J. Pure Appl. Phys. 2006, 44, 315-319.

There are 25 citations in total.

Details

Subjects	Chemical Engineering
Journal Section	Research Articles
Authors	Kani Arıcı 0000-0001-7947-0766
Publication Date	October 26, 2017
Published in Issue	Year 2017 Volume: 1 Issue: 1

Cite

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	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. December 2017;1(1):24-29. doi:10.32571/ijct.338939
Chicago	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, no. 1 (December 2017): 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	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, 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 2017), 24-29. https://doi.org/10.32571/ijct.338939.
JAMA	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, 2017, pp. 24-29, doi:10.32571/ijct.338939.
Vancouver	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):24-9.