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Journal of Spectroscopy
Volume 2013, Article ID 171735, 18 pages
http://dx.doi.org/10.1155/2013/171735
Research Article

Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

1Department of Physics, Sri Sarada College for Women (Autonomous), Salem 636016, India
2Department of Physics, Vivekanandha College of Arts and Sciences (W), Namakkal 637205, India
3Department of Physics, Bharathiyar Arts & Science College (W), Salem 636112, India

Received 1 May 2013; Accepted 14 July 2013

Academic Editor: Renata Diniz

Copyright © 2013 R. Mathammal et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. G. Melentyeva and L. Antonova, Pharmaceutical Chemistry, Mir Publishers, Moscow, Russia, 1988.
  2. “o-Anisic acid(579-75-9): catalog of chemical suppliers,” http://www.chemexper.com/chemicals/supplier/cas/579-75-9.html.
  3. B. A. Hess Jr., L. J. Schaad, P. Carsky, and R. Zaharaduick, “Ab initio calculations of vibrational spectra and their use in the identification of unusual molecules,” Chemical Reviews, vol. 86, no. 4, pp. 709–730, 1986. View at Publisher · View at Google Scholar
  4. P. Pulay, X. Zhou, and G. Forgarasi, in Recent Experimental and Computational Advances in Molecular Spectroscopy, R. Fausto and R. Fransto, Eds., vol. 406 of NATO ASI Series, p. 99, Kluwer, Dordrecht, Netherlands, 1993.
  5. P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, and A. Vargha, “Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled Quantum Mechanical (SQM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene,” Journal of the American Chemical Society, vol. 105, no. 24, pp. 7037–7047, 1983. View at Google Scholar · View at Scopus
  6. C. E. Blom and C. Altona, “Application of self-consistent-field ab initio calculations to organic molecules,” Molecular Physics, vol. 31, no. 5, pp. 1377–1391, 1976. View at Publisher · View at Google Scholar
  7. G. Fogarasi and P. Pulay, in Vibrational Spectra and Structure, J. R. Durig, Ed., vol. 14, Elsevier, Amsterdam, Netherlands, 1985.
  8. G. Fogarasi, “Recent developments in the method of SQM force fields with application to 1-methyladenine,” Spectrochimica Acta A, vol. 53, no. 8, pp. 1211–1224, 1997. View at Google Scholar · View at Scopus
  9. G. R. de Mare, N. Yu. Panchenko, and W. Ch. Bock, “An MP2/6-31G*//MP2/6-31G* vibrational analysis of s-trans- and s-cis-acryloyl fluoride, CH2=CH-CF=O,” The Journal of Physical Chemistry, vol. 98, no. 5, pp. 1416–1420, 1994. View at Publisher · View at Google Scholar
  10. G. Pongor, P. Pulay, G. Fogarasi, and J. E. Boggs, “Theoretical prediction of vibrational spectra. 1. The in-plane force field and vibrational spectra of pyridine,” Journal of the American Chemical Society, vol. 106, no. 10, pp. 2765–2769, 1984. View at Google Scholar · View at Scopus
  11. Y. Yamakitu and M. Tasumi, “Vibrational analyses of p-benzoquinodimethane and p-benzoquinone based on ab initio Hartree-Fock and second-order Moller-Plesset calculations,” The Journal of Physical Chemistry, vol. 99, no. 21, pp. 8524–8534, 1995. View at Publisher · View at Google Scholar
  12. M. Karabacak, A. Çoruh, and M. Kurt, “FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: a combined experimental and theoretical study,” Journal of Molecular Structure, vol. 892, no. 1–3, pp. 125–131, 2008. View at Publisher · View at Google Scholar · View at Scopus
  13. M. S. Masoud, M. K. Awad, M. A. Shaker, and M. M. T. El-Tahawy, “The role of structural chemistry in the inhibitive performance of some aminopyrimidines on the corrosion of steel,” Corrosion Science, vol. 52, no. 7, pp. 2387–2396, 2010. View at Publisher · View at Google Scholar · View at Scopus
  14. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 03 Revision B.4, Gaussian Inc, Pittsburgh, Pa, USA, 2003.
  15. P. L. Polavarapu, “Ab initio vibrational Raman and Raman optical activity spectra,” Journal of Physical Chemistry, vol. 94, no. 21, pp. 8106–8112, 1990. View at Google Scholar · View at Scopus
  16. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A. Wang, and J. R. Durig, “Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N,N-dimethylthiocarbamate,” Spectrochimica Acta A, vol. 49, no. 13-14, pp. 2007–2017, 1993. View at Publisher · View at Google Scholar
  17. G. Keresztury, “Raman spectroscopy: theory,” in Handbook of Vibrational Spectroscopy, J. M. Chalmers and P. R. Griffths, Eds., vol. 1, p. 71, John Wiley and Sons, 2002. View at Google Scholar
  18. R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, “Electronegativity: the density functional viewpoint,” The Journal of Chemical Physics, vol. 68, no. 8, pp. 3801–3807, 1977. View at Google Scholar · View at Scopus
  19. R. G. Parr and R. G. Pearson, “Absolute hardness: companion parameter to absolute electronegativity,” Journal of the American Chemical Society, vol. 105, no. 26, pp. 7512–7516, 1983. View at Google Scholar · View at Scopus
  20. R. G. Pearson, “Absolute electronegativity and hardness: application to inorganic chemistry,” Inorganic Chemistry, vol. 27, no. 4, pp. 734–740, 1988. View at Google Scholar · View at Scopus
  21. P. Geerlings, F. De Proft, and W. Langenaeker, “Conceptual density functional theory,” Chemical Reviews, vol. 103, no. 5, pp. 1793–1873, 2003. View at Google Scholar · View at Scopus
  22. R. Ditchfield, “Molecular orbital theory of magnetic shielding and magnetic susceptibility,” Journal of Physical Chemistry, vol. 56, no. 11, article 5688, 4 pages, 1972. View at Publisher · View at Google Scholar
  23. K. Wolinski, J. F. Hilton, and P. Pulay, “Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations,” Journal of the American Chemical Society, vol. 112, no. 23, pp. 8251–8260, 1990. View at Publisher · View at Google Scholar
  24. M. Kurt, M. Yurdakul, and Ş. Yurdakul, “Molecular structure and vibrational spectra of 3-chloro-4-methyl aniline by density functional theory and ab initio Hartree-Fock calculations,” Journal of Molecular Structure, vol. 711, no. 1–3, pp. 25–32, 2004. View at Publisher · View at Google Scholar · View at Scopus
  25. D. Steele and D. H. Whiffen, “The vibration frequencies of pentafluorobenzene,” Spectrochimica Acta, vol. 16, no. 3, pp. 368–375, 1960. View at Google Scholar · View at Scopus
  26. D. N. Sathyanarayanan, Vibrational Spectroscopy Theory and Application, New Age International publishers, New Delhi, India, 1996.
  27. L. D. S. Yadav, Organic Spectroscopy, Springer, New Delhi, India, 2004.
  28. J. Mohan, Organic Spectroscopy, Principles and Applications, Narosa Publishing House, New Delhi, 2nd edition, 2009.
  29. R. M. Silverstein, G. C. Bassler, and T. C. Morrill, Spectrometric Identification of Organic Compounds, John Wiley & Sons, New York, NY, USA, 1981.
  30. G. Socrates, Infrared Characteristic Group Frequencies, Wiley, New York, NY, USA, 1980.
  31. R. S. Mulliken, “Electronic population analysis on LCAO-MO molecular wave functions,” The Journal of Chemical Physics, vol. 23, no. 10, pp. 1833–1840, 1955. View at Google Scholar · View at Scopus
  32. K. Fukuli, T. Yonezawa, and H. Shingu, “A molecular orbital theory of reactivity in aromatic hydrocarbons,” Journal of Physical Chemistry, vol. 20, no. 4, article 722, 4 pages, 1952. View at Publisher · View at Google Scholar
  33. C. H. Choi and M. Kertesz, “Conformational information from vibrational spectra of styrene, trans-stilbene, and cis-stilbene,” Journal of Physical Chemistry A, vol. 101, no. 20, pp. 3823–3831, 1997. View at Google Scholar · View at Scopus
  34. S. Gunasekaran, R. Arun Balaji, S. Kumaresan, G. Anand, and S. Srinivasan, “Experimental and theoretical investigations of spectroscopic properties of N-acetyl-5-methoxytryptamine,” Canadian Journal of Analytical Sciences and Spectroscopy, vol. 53, no. 4, pp. 149–162, 2008. View at Google Scholar · View at Scopus
  35. P. Hohenberg and W. Kohn, “Inhomogeneous electron gas,” Physical Review, vol. 136, no. 3, pp. B864–B871, 1964. View at Publisher · View at Google Scholar · View at Scopus
  36. R. G. Pearson, “Absolute electronegativity and absolute hardness of Lewis acids and bases,” Journal of the American Chemical Society, vol. 107, no. 24, pp. 6801–6806, 1985. View at Google Scholar · View at Scopus
  37. D. Avci, Y. Atalay, M. Sekerci, and M. Dincer, “Molecular structure and vibrational and chemical shift assignments of 3-(2-Hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-(4H)-thione by DFT and ab initio HF calculations,” Spectrochimica Acta A, vol. 73, no. 1, pp. 212–217, 2009. View at Publisher · View at Google Scholar
  38. H. O. Kalinowski, S. Berger, and S. Braun, Carbon13 NMR Spectroscopy, John Wiley & Sons, Chichester, UK, 1988.
  39. K. Pihlaja and E. Kleinpeter, Carbon-13 NMR Chemical Shifts in Structural and Sterochemical Analysis, VCH Publishers, Deerfield Beach, Fla, USA, 1994.
  40. P. S. Kalsi, Spectroscopy of Organic Compounds, New Age International, 2004.
  41. A. F. Parsons, Keynotes in Organic Chemistry, Blackwell Publishing, Oxford, UK, 2003.
  42. M. A. Palafox, “Scaling factors for the prediction of vibrational spectra. I: benzene molecule,” International Journal of Quantum Chemistry, vol. 77, no. 3, pp. 661–684, 2000. View at Google Scholar · View at Scopus