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Vol. 27 No. 12 (2015): Vol 27 Issue 12

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DFT and MP2 Study of Geometry, IR and UV-Visible Spectroscopy and First Hyperpolarizability of 2-Aminopyridine, 3-Aminopyridine and 4-Aminopyridine in Gas Phase and in Solvents

https://doi.org/10.14233/ajchem.2015.19304
Nuha Ahmed Wazzan
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia

Corresponding Author(s) : Nuha Ahmed Wazzan

nwazzan@kau.edu.sa

Asian Journal of Chemistry, Vol. 27 No. 12 (2015): Vol 27 Issue 12

Abstract

The electronic geometries, IR vibrational modes, the electronic absorption spectra and the quantum chemical parameters of 2-aminopyridine, 3-aminopyridine and 4-aminopyridine have been investigated at DFT/B3LYP and MP2 methods with different basis sets, viz. 6-31++G(d,p), 6-31++G(2d,2p), 6-311++G(d,p) and 6-311++G(2d,2p) and compared to experimental results. Also the solvent effects on these parameters have been investigated. A good agreement between the calculated and the experimental parameters was found.

Keywords

Aminopyridines Quantum mechanical calculations Quantum chemical parameters NLO activity
Ahmed Wazzan, N. (2015). DFT and MP2 Study of Geometry, IR and UV-Visible Spectroscopy and First Hyperpolarizability of 2-Aminopyridine, 3-Aminopyridine and 4-Aminopyridine in Gas Phase and in Solvents. Asian Journal of Chemistry, 27(12), 4641–4656. https://doi.org/10.14233/ajchem.2015.19304
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References
  1. M. Chao, E. Schemp and R.D. Rosenstein, Acta Crystallogr. B, 31, 2922 (1975); doi:10.1107/S0567740875009272.
  2. M. Chao, E. Schemp and R.D. Rosenstein, Acta Crystallogr. B, 31, 2924 (1975); doi:10.1107/S0567740875009284.
  3. M. Chao, E. Schempp and R.D. Rosenstein, Acta Crystallogr. B, 32, 2920 (1976); doi:10.1107/S0567740876009278.
  4. M. Chao and E. Schempp, Acta Crystallogr. B, 33, 1557 (1977); doi:10.1107/S0567740877006487.
  5. Y. Buyukmurat and S. Akyuz, J. Mol. Struct., 563-564, 545 (2001); doi:10.1016/S0022-2860(00)00801-2.
  6. A.S.F. Boyd, M.J. Frost and N.M. Howarth, J. Mol. Struct., 688, 149 (2004); doi:10.1016/j.molstruc.2003.10.006.
  7. E. Raczynska, T. Stepniewski and K. Kolczynska, J. Mol. Model., 18, 4367 (2012); doi:10.1007/s00894-012-1446-8.
  8. M.K. Awad, M.S. Masoud, M.A. Shaker, A. Ali and M.M.T. El-Tahawy, Res. Chem. Intermed., 39, 2741 (2013); doi:10.1007/s11164-012-0795-3.
  9. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, 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, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford CT (2009).
  10. A.D. Becke, Phys. Rev. A, 38, 3098 (1988); doi:10.1103/PhysRevA.38.3098.
  11. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, 785 (1988); doi:10.1103/PhysRevB.37.785.
  12. C. Møller and M.S. Plesset, Phys. Rev., 46, 618 (1934); doi:10.1103/PhysRev.46.618.
  13. E. Cancès, B. Mennucci and J. Tomasi, J. Chem. Phys., 107, 3032 (1997); doi:10.1063/1.474659.
  14. G.A. Zhurko and D.A. Zhurko, ChemCraft, Tool for Treatment of the Chemical Data; http://www.chemcraftprog.com.
  15. R. Dennington, T. Keith and J. Millam, GaussView, Version 5, Semichem Inc., Shawnee Mission, KS (2009).
  16. E.E. Ebenso, T. Arslan, F. Kandem, I. Love, C. Öğretır, M. Saracoğlu and S.A. Umoren, Int. J. Quantum Chem., 110, 2614 (2010); doi:10.1002/qua.22430.
  17. E.E. Ebenso, M.M. Kabanda, T. Arslan, M. Saracoglu, F. Kandemirli, L.C. Murulana, A.K. Singh, S.K. Shukla, B. Hammouti, K.F. Khaled, M.A. Quraishi, I.B. Obot and N.O. Eddy, Int. J. Electrochem. Sci., 7, 5643 (2012).
  18. H. Kusama and H. Sugihara, J. Photochem. Photobiol. Chem., 181, 268 (2006); doi:10.1016/j.jphotochem.2005.12.008.
  19. Z. Yang, Y. Li, Y. Li, M. Chen, J. Kang, L. Gu and F. Ma, Chem. Phys. Lett., 480, 265 (2009); doi:10.1016/j.cplett.2009.09.030.
  20. F. Ito and T. Nagamura, J. Photochem. Photobiol. Photochem. Rev., 8, 174 (2007); doi:10.1016/j.jphotochemrev.2007.12.002.
  21. M. Manikandan, T. Mahalingam, Y. Hayakawa and G. Ravi, Spectrochim. Acta A, 101, 178 (2013); doi:10.1016/j.saa.2012.08.086.
  22. R.G. Parr and R.G. Pearson, J. Am. Chem. Soc., 105, 7512 (1983); doi:10.1021/ja00364a005.
  23. R.G. Pearson, Inorg. Chem., 27, 734 (1988); doi:10.1021/ic00277a030.
  24. R.G. Parr, L. Szentpály and S. Liu, J. Am. Chem. Soc., 121, 1922 (1999); doi:10.1021/ja983494x.
  25. A.J. Garza, O.I. Osman, G.E. Scuseria, N.A. Wazzan, S.B. Khan and A.M. Asiri, Theor. Chem. Acc., 132, 1384 (2013); doi:10.1007/s00214-013-1384-2.
  26. E. Spinner, J. Chem. Soc., 3860 (1963); doi:10.1039/jr9630003860.
  27. J. Karpagam, N. Sundaraganesan, S. Kalaichelvan and S. Sebastian, Spectrochim. Acta A, 76, 502 (2010); doi:10.1016/j.saa.2010.04.013.
  28. Y. Buyukmurat and S. Akyuz, J. Mol. Struct., 651-653, 533 (2003); doi:10.1016/S0022-2860(02)00674-9.
  29. Z. Dega-Szafran, A. Kania, B. Nowak-Wydra and M. Szafran, J. Mol. Struct., 322, 223 (1994); doi:10.1016/0022-2860(94)87039-X.
  30. A.J. Garza, O.I. Osman, N.A. Wazzan, S.B. Khan, A.M. Asiri and G.E. Scuseria, Theor. Chem. Acc., 133, 1458 (2014).
  31. S.K. Pathak, R. Srivastava, A.K. Sachan, O. Prasad, L. Sinha, A.M. Asiri and M. Karabacak, Spectrochim. Acta A, 135, 283 (2015); doi:10.1016/j.saa.2014.06.149.
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