PL EN


Preferences help
enabled [disable] Abstract
Number of results
2016 | 130 | 1 | 276-281
Article title

Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study

Content
Title variants
Languages of publication
EN
Abstracts
EN
The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.
Keywords
EN
Publisher

Year
Volume
130
Issue
1
Pages
276-281
Physical description
Dates
published
2016-07
Contributors
  • Süleyman Demirel University, Experimental and Observational Research and Application Centre, Isparta, Turkey
author
  • Süleyman Demirel University, Physics Department, Isparta, Turkey
References
  • [1] M. Alcolea Palafox, J.L. Nunez, M. Gıl, Int. J. Quantum Chem. 89, 1 (2002), doi: 10.1002/qua.10202
  • [2] N. Sundaraganesan, S. Ilakiamani, B.D. Joshua, Spectrochim. Acta Part A 67, 287 (2007), doi: 10.1016/j.saa.2006.07.016
  • [3] M. Samsonowicz, T. Hrynaszkiewicz, R. Świsłocka, E. Regulska, W. Lewandowski, J. Mol. Struct. 744-747, 345 (2005), doi: 10.1016/j.molstruc.2004.11.063
  • [4] N. Sundaraganesan, B.D. Joshua, K. Settu, Spectrochim. Acta Part A 66, 2 (2007)
  • [5] A. Syahrani, E. Ratnasari, G. Indrayanto, A.L. Wilkins, Phytochemistry 51, 615 (1999), doi: 10.1016/S0031-9422(99)00112-0
  • [6] A.M. Farag, S.G. Teoh, H. Osman, C.S. Yeap, H.-K. Fun, Acta Crystallograph. E 67, o37 (2010), doi: 10.1107/S1600536810050166
  • [7] M.H. Khan, I.U. Khan, M. Akkurt, Acta Crystallograph E 67, o2247 (2011), doi: 10.1107/S1600536811030728
  • [8] M. Karabacak, M. Çınar, Spectrochim. Acta Part A 86, 590 (2012), doi: 10.1016/j.saa.2011.11.022
  • [9] M. Ramalingam, N. Sundaraganesan, H. Saleem, J. Swaminathan, Spectrochim. Acta Part A 71, 23 (2008), doi: 10.1016/j.saa.2007.11.016
  • [10] N. Sundaraganesan, D.B. Joshua, T. Radjakoumar, Indian J. Pure App. Phys. 47, 248 (2009)
  • [11] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Suzerain, M.A. Robb, J.R. Cheeseman Jr., J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 09, Gaussian Inc., Pittsburgh 2003 http://gaussian.com/g_prod/g09.htm
  • [12] L. Sinha, O. Prasad, M. Karabacak, H.N. Mishra, V. Narayan, A.M. Asiri, Spectrochim. Acta Part A 120, 126 (2014), doi: 10.1016/j.saa.2013.09.125
  • [13] N. Sundaraganesan, S. Ilakiamani, H. Saleem, P.M. Wojciechowski, D. Michalska, Spectrochim. Acta Part A 61, 2995 (2005), doi: 10.1016/j.saa.2004.11.016
  • [14] R. Dennington, T. Keith, J. Millam, Gaussviev Version 5. s.l., Semichem Inc. Shawnee Mission, KS, (2009)
  • [15] MH. Jamroz, Vibrational energy distribution analysis VEDA 4, 2004
  • [16] H.F. Shurvell, Spectra-Structure Correlations in the Mid- and Far- infrared in: Handbook of Vibrational Spectroscopy, Eds. J.E. Bertie, J.M. Chalmers, P.R. Griffiths, John Wiley & Sons, 2002, doi: 10.1002/0470027320.s4101
  • [17] B. Schrader, Infrared and Raman Spectroscopy Method and Aplication, John Wiley & Sons, 1995
  • [18] M. Karabacak, Z. Cinar, M. Kurt, S. Sudha, N. Sundaraganesan, Spectrochim. Acta Part A 85, 179 (2012), doi: 10.1016/j.saa.2011.09.058
  • [19] M. Ibrahim, A. Nada, D.E. Kamal, Indian J. Pure App. Phys. 43, 917 (2005)
  • [20] P.R. Griffiths, J.A. Haseth, Fourier Transform Infrared Spectrimetry, John Wiley & Sons, 2007, p. 447
  • [21] N. Sundaraganesan, B. Anand, C. Meganathan, B.D. Joshua, Spectrochim. Acta Part A 69, 871 (2008), doi: 10.1016/j.saa.2007.05.051
  • [22] V. Balachandran, S. Lalitha, S. Rajeswari, V.K. Rastogic, Spectrochimica Acta Part A 121, 575 (2014), doi: 10.1016/j.saa.2013.11.014
  • [23] B.H. Stuart, Infrared Spectroscopy: Fundamental and Applications. s.l., John Wiley & Sons, 2004, s. 82
  • [24] E.F. Mooney, Spectrochim. Acta 19, 877 (1963), doi: 10.1016/0371-1951(63)80175-7
  • [25] E.F. Mooney, Spectrochim. Acta 20, 1021 (1964), doi: 10.1016/0371-1951(64)80102-8
  • [26] A.R. Katritzky, N.G. Akhmedov, J. Doskocz, P.P. Mohapatra, C.D. Hall, A. Güven, Magn. Reson. Chem. 45, 532 (2007), doi: 10.1002/mrc.1967
  • [27] D. Shoba, S. Periandi, S. Boomadevi, S. Ramalingam, E. Fereyduni, Spectrochim. Acta Part A 118, 438 (2014), doi: 10.1016/j.saa.2013.09.023
  • [28] M. Karabacak, Z. Cinar, M. Kurt, S. Sudha, N. Sundaraganesan, Spectrochim. Acta Part A 85, 179 (2012), doi: 10.1016/j.saa.2011.09.058
  • [29] D. Shoba, S. Periandi, S. Boomadevi, S. Ramalingam, E. Fereyduni, Spectrochim. Acta Part A 118, 438 (2014), doi: 10.1016/j.saa.2013.09.023
  • [30] L.D.S. Yadav, Organic Spectroscopy, Springer-Science + Business Media, B.V., Allahabat 2005, doi: 10.1007/978-1-4020-2575-4
  • [31] D.A. Skoog, D.M. West, Principles of Instrumental Analysis, Saunders College, 1980, p. 172
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv130n1072kz
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.