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Vol. 29 No. 12 (2017): Vol 29 Issue 12

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Spectroscopic Analysis and Computational Investigation (FMO, MESP and NLO) of 1,2-Dimethylnaphthalene

https://doi.org/10.14233/ajchem.2017.20841
E. Jayachithra
Department of Physics, Research and Development Center, Bharathiar University, Coimbatore-641 046, India
R. Madivanane
Department of Physics, Mahatma Gandhi Arts and Science College, Mahe-673 311, India

Corresponding Author(s) : E. Jayachithra

jc.chitraphy@gmail.com

Asian Journal of Chemistry, Vol. 29 No. 12 (2017): Vol 29 Issue 12

Abstract

In present study, the complete vibrational analysis of 1,2-dimethylnaphthalene has been carried out by DFT B3LYP/6-311++G basis set and HF with the same basis set. The vibrational frequencies of the optimized geometry of the molecule has been calculated and compared with the reported experimental (FT-IR, FT-Raman) values. The calculated vibrational frequencies has been scaled with multiple scale factors and it shows good agreement with the experimental spectra. Frontier molecular orbital analysis shows the occurrence of charge transfer within the molecule. The molecular electrostatic potential energy surface were plotted to understand the charge distribution within the molecule. The calculated polarizability and first order hyperpolarizability revealed that the molecule is a non-linear optical material. The thermodynamic properties of 1,2-dimethylnaphthalene are also calculated and reported in gas phase at different temperatures.

Keywords

1,2-Dimethylnaphthalene Vibrational spectra DFT Frontier molecular orbital NLO
Jayachithra, E., & Madivanane, R. (2017). Spectroscopic Analysis and Computational Investigation (FMO, MESP and NLO) of 1,2-Dimethylnaphthalene. Asian Journal of Chemistry, 29(12), 2717–2724. https://doi.org/10.14233/ajchem.2017.20841
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References
  1. R. Alexander, R. Kagi and P. Sheppard, Nature, 308, 442 (1984); https://doi.org/10.1038/308442a0.
  2. V. Librando and S. Fazzino, Chemosphere, 27, 1649 (1993); https://doi.org/10.1016/0045-6535(93)90146-V.
  3. F. Castelli, V. Librando and M. Sarpietro, Environ. Sci. Technol., 36, 2717 (2002); https://doi.org/10.1021/es010260w.
  4. A. Becke, J. Chem. Phys., 98, 5648 (1993); https://doi.org/10.1063/1.464913.
  5. C. Lee, W. Yang and R. Parr, Phys. Rev. B, 37, 785 (1988); https://doi.org/10.1103/PhysRevB.37.785.
  6. M.J. Frisch, et al., Gaussian09, Revision B.01, Gaussian Inc., Pittsburgh, PA (2009).
  7. Y. Tantirungrotechai, K. Phanasant, S. Roddecha, P. Surawatanawong, V. Sutthikhum and J. Limtrakul, J. Mol. Struct. THEOCHEM, 760, 189 (2006); https://doi.org/10.1016/j.theochem.2005.12.007.
  8. L. Pauling, The Nature of Chemical Bond and Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry, Cornell University Press, California, edn 3 (1960).
  9. V. Pouchaname, R. Madivanane and A. Tinabaye, Adv. Mater. Res., 584, 371 (2012); https://doi.org/10.4028/www.scientific.net/AMR.584.371.
  10. K.G. Bothara, Organic Pharmaceutical Chemistry, Nirali Prakashan, edn 8 (2008).
  11. A. Welzel,A. Hellweg, I. Merke and W. Stahl, J. Mol. Struct. THEOCHEM, 215, 58 (2002); https://doi.org/10.1006/jmsp.2002.8600.
  12. I. Sidir, Y.G. Sidir, M. Kumalar and E. Tasal, J. Mol. Struct., 964, 134 (2010); https://doi.org/10.1016/j.molstruc.2009.11.023.
  13. C. MacLean and E.L. Mackor, Mol. Phys., 3, 223 (2006); https://doi.org/10.1080/00268976000100271.
  14. V.P. Saxena, Complete Course in ISC Chemistry, Pitamar Publishing Company Pvt. Ltd., Educational Publishers, New Delhi, vol. I (2009).
  15. D.N. Sathyanarayana, Vibrational Spectroscopy: Theory and Applications, New Age International (P) Ltd Publishers, New Delhi, edn 2 (2004).
  16. V. Pouchaname, R. Madivanane, A. Tinabaye and K.B. Santhi, Struct. Chem. Commun., 2, 129 (2011).
  17. G.Varsanyi, Vibrational Spectra of Benzene Derivatives,Academic Press, New York, London, P. 24 (1969).
  18. M. Silverstein, G.C. Basseler and C. Morill, Spectrometric Identification of Organic Compounds, Wiley, New York (1981).
  19. V. Pouchaname, R. Madivanane, A. Tinabaye and K.B. Santhi, Struct. Chem. Commun., 3, 158 (2012).
  20. V.R. Dani, Organic Spectroscopy, Tata-MacGraw Hill Publishing Company, New Delhi, India (1995).
  21. N. Sundaraganesan, C. Meganathan and M. Kurt, J. Mol. Struct., 891, 284 (2008); https://doi.org/10.1016/j.molstruc.2008.03.051.
  22. J.H.S. Green, D.J. Harrison and W. Kynaston, Spectrochim. Acta A, 27, 807 (1971); https://doi.org/10.1016/0584-8539(71)80159-9.
  23. B.C. Smith. Infrared Spectral Interpretation: A Systematic Approach, CRC Press (1998).
  24. N.L. Alpert, W.E. Keiser and H.A. Szymanski, IR: Theory and Practice of Infrared Spectroscopy, Plenum/Rosetta edition, edn 2 (1973).
  25. M. Dien, Introduction to Modern Vibrational Spectroscopy, Wiley, New York (1993).
  26. G. Socrates, Infrared and Raman Characteristic Group Frequencies, John Wiley & Sons, Ltd., Chichester, edn 3 (2001).
  27. Z. Zhou and R.G. Parr, J. Am. Chem. Soc., 112, 5720 (1990); https://doi.org/10.1021/ja00171a007.
  28. R.G. Pearson, J. Org. Chem., 54, 1423 (1989); https://doi.org/10.1021/jo00267a034.
  29. J. Aihara, J. Phys. Chem. Chem. Phys., 2, 3121 (2000); https://doi.org/10.1039/b002601h.
  30. X. Liu, T.G. Schmalz and D.J. Klein, Chem. Phys. Lett., 188, 550 (1992); https://doi.org/10.1016/0009-2614(92)80864-8.
  31. R.G. Pearson, J. Am. Chem. Soc., 110, 2092 (1988); https://doi.org/10.1021/ja00215a013.
  32. J.S. Murray and K. Sen, Molecualr Electrostatic Potentials: Concept and Applications, Elsevier. Amsterdam (1996).
  33. E.I. Paulraj and S. Muthu, Spectrochim. Acta A Mol. Biomol. Spectrosc., 106, 310 (2013); https://doi.org/10.1016/j.saa.2013.01.048.
  34. Y.-X. Sun, Q.-L. Hao, W.-X. Wei, Z.-X. Yu, L.-D. Lu, X. Wang and Y.-S. Wang, J. Mol. Struct. THEOCHEM, 904, 74 (2009); https://doi.org/10.1016/j.theochem.2009.02.036.
  35. V.M. Geskin, C. Lambert and J.-L. Brédas, J. Am. Chem. Soc., 125, 15651 (2003); https://doi.org/10.1021/ja035862p.
  36. N. Sundaraganesan, J. Karpagam, S. Sebastian and J.P. Cornard, Spectrochim. Acta A, 73, 11 (2009); https://doi.org/10.1016/j.saa.2009.01.007.
  37. D.A. Kleinman, Phys. Rev., 126, 1977 (1962); https://doi.org/10.1103/PhysRev.126.1977.
  38. D. Pegu, and N.B. Singh, Int. J. Adv. Res., 9, 531 (2013).
  39. J. Ott and J.B. Boerio-Goates: Chemical thermodynamics; Advanced Applications, Academic Press, edn 1 (2000).
  40. R. Zhang, B. Du, G. Sun and Y. Sun, Spectrochim. Acta A, 75, 1115 (2009); https://doi.org/10.1016/j.saa.2009.12.067.
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