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Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme

Year 2018, , 1591 - 1600, 01.12.2018
https://doi.org/10.16984/saufenbilder.334104

Abstract

 Schiff-bazlı C16H16BrNO3 bileşiğinin moleküler geometrisi, titreşim frekansları ve
elektronik özellikleri
(toplam
enerji, dipol moment, elektronegativite, kimyasal sertlik ve yumuşaklık)
 taban durumunda DFT(B3LYP) metodu kullanılarak incelendi. Ayrıca
seçilen
τ(C3-C2-C1-N1) burulma açısı kullanılarak bileşiğin konformasyonel analizi yapıldı.
Moleküler elektrostatik potansiyel (MEP), sınır değer orbital enerjileri ve
molekülün
NBO analizi Gaussian 09W
programı kullanılarak yapıldı.
Molekülün NLO analizi değerleri bileşiğin
lineer olmayan optik malzemeler için uygun olabileceğini göstermiştir.

References

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  • J.H. Choi, J.Y. Choi, H.Y. Lee, A.D. Towns, C. Yoon, Color. Technol. 124, 364–369, 2008.
  • E.N. Shepelenko, A.V. Tsukanov, Y.V. Revinskii, A.D. Dubonosov, V.A. Bren, V.I. Minkin, Russ. J. Org. Chem. 43, 559–562, 2007.
  • A. Subashini, R. Kumaravel, S. Leela, H.S. Evans, D. Sastikumar, K. Ramamurthi, Spectrochim. Acta A 78, 935-941, 2011.
  • K. Fejfarova, A. D. Khalaji, M. Dušek, Acta Crystallographica Section E: Structure Reports Online, 66, o2062-o2062, 2010.
  • M.J. Frisch et al, Gaussian 09, Revision C. 01, Gaussian Inc.,Wallingford CT, 2009.
  • R. Dennington, T. Keith, J. Millam, Semichem Inc, Shawnee Mission KS, GaussView, Version 5 (2009).
  • R. K. Balachandar, S. Kalainathan, S. M. Eappen, J. Podder, Acta Crystallographica Section E: Structure Reports Online, 69, o1234-o1234, 2013.
  • H. Tanak, A.A. Agar, O. Büyükgüngör, J. Mol. Struc. 1048, 41–50, 2013.
  • V. Krishnakumar, N. Prabavathi, Spectrochim. Acta Part A 71, 449-457, 2008.
  • A. Altun, K. Gölcük, M. Kumru, J. Mol.r Struct.: THEOCHEM 637, 155-169, 2003.
  • S.J. Singh, S.M. Pandey, Indian Journal of Pure and Applied Physics 12, 300-302, 1974.
  • S. Muthu, E. Isac Paulraj, J. Mol. Struct. 1038, 145-162, 2013..
  • B. D. Joshi, P. N. Chaudhary, Kathmandu Univer. J. Scien., Eng. And Tech. 9, 1-14, 2013.
  • M. Arivazhagan, V. Krishnakumar, R. John Xavier, G. Ilango, V. Balachandran, Spectrochim. Acta Part A 72, 941-946, 2009.
  • G. Varsanyi, Vibrational Spectra of Benzene Derivatives, Academic Press, New York, 1969.
  • U. Karunanithi, S. Arulmozhi, M. Dinesh Raja and J. Madhavan, Int. J. Eng. Res. Dev., 51-55, 2012.
  • M Irani, R Ranjbar-Karimi, H Izadi, Org. Chem. Res., Vol. 2, No. 2, 192-196, 2016.
  • J.B. Lambert, H.F. Shurvell, D.A. Lightner, R.G. Cooks, Org. Struct. Spectrosc., Simon & Schuster/A Viacom Company, New Jersey, 1998.
  • B. Smith, Infrared Spectra Interpretation. A Systematic Approach, CRC Press, Washington, DC, 1999.
  • E.F. Mooney, Spectrochim. Acta A 19, 877–887, 1963.
  • E.F. Mooney, Spectrochim. Acta A 20, 1021–1032, 1964.
  • I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London,1976.
  • N. Okulik, A.H. Jubert, Internet Electron. J. Mol. Des. 4, 17–30, 2005.
  • Z. Yu, G. Sun, Z. Liu, C. Yu, C. Huang, Y. Sun, J. Mol. Struct. 1030, 113–124, 2012.

Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation

Year 2018, , 1591 - 1600, 01.12.2018
https://doi.org/10.16984/saufenbilder.334104

Abstract

The Schiff- bases compound C16H16BrNO3
molecular geometry, vibrational frequencies and electronic properties(total energy, dipole moment,
electronegativity, chemical hardness and softness) were investigated using
DFT(B3LYP) method. Besides, the conformational analysis was made with respect
to selected degrees of torsional freedom τ(C3-C2-C1-N1)torsional. Molecular
electrostatic potential (MEP), frontier molecular orbital energies and NBO analysis of molecule have been performed
by using Gaussian 09W program. The NLO analysis indicates that this
molecule can be evaluated as an attractive object for nonlinear optical
material studies. 

References

  • J.H. Choi, H.Y. Lee, A.D. Towns, Fiber Polym. 11, 199-204, 2010.
  • J.H. Choi, J.Y. Choi, H.Y. Lee, A.D. Towns, C. Yoon, Color. Technol. 124, 364–369, 2008.
  • E.N. Shepelenko, A.V. Tsukanov, Y.V. Revinskii, A.D. Dubonosov, V.A. Bren, V.I. Minkin, Russ. J. Org. Chem. 43, 559–562, 2007.
  • A. Subashini, R. Kumaravel, S. Leela, H.S. Evans, D. Sastikumar, K. Ramamurthi, Spectrochim. Acta A 78, 935-941, 2011.
  • K. Fejfarova, A. D. Khalaji, M. Dušek, Acta Crystallographica Section E: Structure Reports Online, 66, o2062-o2062, 2010.
  • M.J. Frisch et al, Gaussian 09, Revision C. 01, Gaussian Inc.,Wallingford CT, 2009.
  • R. Dennington, T. Keith, J. Millam, Semichem Inc, Shawnee Mission KS, GaussView, Version 5 (2009).
  • R. K. Balachandar, S. Kalainathan, S. M. Eappen, J. Podder, Acta Crystallographica Section E: Structure Reports Online, 69, o1234-o1234, 2013.
  • H. Tanak, A.A. Agar, O. Büyükgüngör, J. Mol. Struc. 1048, 41–50, 2013.
  • V. Krishnakumar, N. Prabavathi, Spectrochim. Acta Part A 71, 449-457, 2008.
  • A. Altun, K. Gölcük, M. Kumru, J. Mol.r Struct.: THEOCHEM 637, 155-169, 2003.
  • S.J. Singh, S.M. Pandey, Indian Journal of Pure and Applied Physics 12, 300-302, 1974.
  • S. Muthu, E. Isac Paulraj, J. Mol. Struct. 1038, 145-162, 2013..
  • B. D. Joshi, P. N. Chaudhary, Kathmandu Univer. J. Scien., Eng. And Tech. 9, 1-14, 2013.
  • M. Arivazhagan, V. Krishnakumar, R. John Xavier, G. Ilango, V. Balachandran, Spectrochim. Acta Part A 72, 941-946, 2009.
  • G. Varsanyi, Vibrational Spectra of Benzene Derivatives, Academic Press, New York, 1969.
  • U. Karunanithi, S. Arulmozhi, M. Dinesh Raja and J. Madhavan, Int. J. Eng. Res. Dev., 51-55, 2012.
  • M Irani, R Ranjbar-Karimi, H Izadi, Org. Chem. Res., Vol. 2, No. 2, 192-196, 2016.
  • J.B. Lambert, H.F. Shurvell, D.A. Lightner, R.G. Cooks, Org. Struct. Spectrosc., Simon & Schuster/A Viacom Company, New Jersey, 1998.
  • B. Smith, Infrared Spectra Interpretation. A Systematic Approach, CRC Press, Washington, DC, 1999.
  • E.F. Mooney, Spectrochim. Acta A 19, 877–887, 1963.
  • E.F. Mooney, Spectrochim. Acta A 20, 1021–1032, 1964.
  • I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London,1976.
  • N. Okulik, A.H. Jubert, Internet Electron. J. Mol. Des. 4, 17–30, 2005.
  • Z. Yu, G. Sun, Z. Liu, C. Yu, C. Huang, Y. Sun, J. Mol. Struct. 1030, 113–124, 2012.
There are 25 citations in total.

Details

Primary Language English
Subjects Metrology, Applied and Industrial Physics
Journal Section Research Articles
Authors

Meryem Evecen

Publication Date December 1, 2018
Submission Date August 11, 2017
Acceptance Date February 20, 2018
Published in Issue Year 2018

Cite

APA Evecen, M. (2018). Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation. Sakarya University Journal of Science, 22(6), 1591-1600. https://doi.org/10.16984/saufenbilder.334104
AMA Evecen M. Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation. SAUJS. December 2018;22(6):1591-1600. doi:10.16984/saufenbilder.334104
Chicago Evecen, Meryem. “Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation”. Sakarya University Journal of Science 22, no. 6 (December 2018): 1591-1600. https://doi.org/10.16984/saufenbilder.334104.
EndNote Evecen M (December 1, 2018) Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation. Sakarya University Journal of Science 22 6 1591–1600.
IEEE M. Evecen, “Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation”, SAUJS, vol. 22, no. 6, pp. 1591–1600, 2018, doi: 10.16984/saufenbilder.334104.
ISNAD Evecen, Meryem. “Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation”. Sakarya University Journal of Science 22/6 (December 2018), 1591-1600. https://doi.org/10.16984/saufenbilder.334104.
JAMA Evecen M. Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation. SAUJS. 2018;22:1591–1600.
MLA Evecen, Meryem. “Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation”. Sakarya University Journal of Science, vol. 22, no. 6, 2018, pp. 1591-00, doi:10.16984/saufenbilder.334104.
Vancouver Evecen M. Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation. SAUJS. 2018;22(6):1591-600.

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