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Abstracts
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.
Journal
Year
Volume
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276-281
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published
2016-07
Contributors
author
- 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