Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme
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
- 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.
Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation
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.
Details
| Primary Language | English |
|---|---|
| Subjects | Metrology, Applied and Industrial Physics |
| Journal Section | Research Articles |
| Authors | |
| Publication Date | December 1, 2018 |
| Submission Date | August 11, 2017 |
| Acceptance Date | February 20, 2018 |
| Published in Issue | Year 2018 Volume: 22 Issue: 6 |
Cite
Cited By
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.