Table of Contents
Journal of Structures
Volume 2013 (2013), Article ID 942302, 9 pages
http://dx.doi.org/10.1155/2013/942302
Research Article

Structural Preferences and Vibrational Analysis of 2-Hydroxy-2-methyl-1-phenylpropan-1-one: A Computational and Infrared Spectroscopic Research

1Laboratoire de Recherche sur les Macromolécules, Faculté des Sciences, Université Abou Bekr Belkaid, BP119, 13000 Tlemcen, Algeria
2Unité Matériaux et Transformations (UMET), UMR CNRS N°8207, Université Lille 1-Sciences et Technologies, 59655 Villeneuve d'Ascq Cedex, France

Received 13 February 2013; Revised 6 May 2013; Accepted 11 May 2013

Academic Editor: Elsa Caetano

Copyright © 2013 O. Belaidi 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. N. S. Allen, “Photoinitiators for UV and visible curing of coatings: mechanisms and properties,” Journal of Photochemistry and Photobiology A, vol. 100, no. 1–3, pp. 101–107, 1996. View at Publisher · View at Google Scholar
  2. J. P. Fouassier, Photoinitiation, Photopolymerization and Photocuring, Hanser Publishers, Munich, Germany, 1995.
  3. B. Seidl, R. Liska, and G. Grabner, “New photocleavable structures III: photochemistry and photophysics of pyridinoyl and benzoyl-based photoinitiators,” Journal of Photochemistry and Photobiology A, vol. 180, no. 1-2, pp. 109–117, 2006. View at Publisher · View at Google Scholar
  4. H. Kaczmarek and I. Vukovic-Kwiatkowska, “Preparation and characterization of interpenetrating networks based on polyacrylates and poly(lactic acid),” eXPRESS Polymer Letters, vol. 6, no. 1, pp. 78–94, 2012. View at Publisher · View at Google Scholar
  5. G. A. Sim, J. M. Robertson, and T. H. Goodwin, “The crystal and molecular structure of benzoic acid,” Acta Crystallographica, vol. 8, pp. 157–164, 1955. View at Publisher · View at Google Scholar
  6. F. J. Strieter and D. H. Templeton, “Crystal structure of butyric acid,” Acta Crystallographica, vol. 15, pp. 1240–1244, 1962. View at Publisher · View at Google Scholar
  7. P. S. Binil, Y. S. Mary, H. T. Varghese, C. Yohannan Panicker, M. R. Anoop, and T. K. Manujkumar, “Infrared and Raman spectroscopic analyses and theoretical computation of 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione,” Spectrochimica Acta Part A, vol. 94, pp. 101–109, 2012. View at Publisher · View at Google Scholar
  8. L. Lecamp, B. Youssef, C. Bunel, and P. Lebaudy, “Photoinitiated polymerization of a dimethacrylate oligomer—part 2: kinetic studies,” Polymer, vol. 40, no. 6, pp. 1403–1409, 1999. View at Publisher · View at Google Scholar
  9. F. Burel, L. Lecamp, B. Youssef, C. Bunel, and J. M. Saiter, “Synthesis and photoinitiated polymerization of a new urethane acrylate monomer: influence of polymerization temperature,” Thermochimica Acta, vol. 326, no. 1-2, pp. 133–141, 1999. View at Google Scholar · View at Scopus
  10. L. Lecamp, B. Youssef, C. Bunel, and P. Lebaudy, “Photoinitiated polymerization of a dimethacrylate oligomer—part 3: postpolymerization study,” Polymer, vol. 40, no. 23, pp. 6313–6320, 1999. View at Google Scholar · View at Scopus
  11. H. Xu, F. Qiu, Y. Wang, W. Wu, D. Yang, and Q. Guo, “UV-curable waterborne polyurethane-acrylate: preparation, characterization and properties,” Progress in Organic Coatings, vol. 73, no. 1, pp. 47–53, 2012. View at Publisher · View at Google Scholar
  12. L. Lecamp, B. Youssef, C. Bunel, and P. Lebaudy, “Photoinitiated polymerization of a dimethacrylate oligomer: 1. Influence of photoinitiator concentration, temperature and light intensity,” Polymer, vol. 38, no. 25, pp. 6089–6096, 1997. View at Google Scholar · View at Scopus
  13. A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” The Journal of Chemical Physics, vol. 98, no. 7, pp. 5648–5652, 1993. View at Google Scholar · View at Scopus
  14. C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Physical Review B, vol. 37, no. 2, pp. 785–789, 1988. View at Publisher · View at Google Scholar · View at Scopus
  15. V. K. Rastogi, M. A. Palafox, R. P. Tanwar, and L. Mittal, “3,5-difluorobenzonitrile: Ab initio calculations, FTIR and Raman spectra,” Spectrochimica Acta Part A, vol. 58, no. 9, pp. 1987–2004, 2002. View at Publisher · View at Google Scholar · View at Scopus
  16. H. Yoshida, A. Ehara, and H. Matssura, “Density functional vibrational analysis using wavenumber-linear scale factors,” Chemical Physics Letters, vol. 325, no. 4, pp. 477–483, 2000. View at Publisher · View at Google Scholar
  17. J. Baker, A. A. Jarzecki, and P. Pulay, “Direct scaling of primitive valence force constants: an alternative approach to scaled quantum mechanical force fields,” Journal of Physical Chemistry A, vol. 102, no. 8, pp. 1412–1424, 1998. View at Google Scholar · View at Scopus
  18. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 03, Revision B.01, Gaussian, Inc., Pittsburgh, Pa, USA, 2003.
  19. J. M. L. Martin and C. van Alsenoy, GAR2PED: A Program to obtain a Potential Energy Distribution from a Gaussian Archive Record, University of Antwerp, Antwerp, Belgium, 2009.
  20. P. Pulay, G. Fogarasi, F. Pang, and J. E. Boggs, “Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives,” Journal of the American Chemical Society, vol. 101, no. 10, pp. 2550–2560, 1979. View at Google Scholar · View at Scopus
  21. M. Silverstein, G. C. Basseler, and C. Morill, Spectrometric Identification of Organic Compounds, Wiley, New York, NY, USA, 1981.
  22. P. Koczon, J. Cz. Dobrowolski, W. Lewandowski, and A. P. Mazurek, “Experimental and theoretical IR and Raman spectra of picolinic, nicotinic and isonicotinic acids,” Journal of Molecular Structure, vol. 655, no. 1, pp. 89–95, 2003. View at Publisher · View at Google Scholar
  23. M. Karabacak, Z. Cinar, M. Kurt, S. Sudha, and N. Sundaraganesan, “FT-IR, FT-Raman, NMR and UV-vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid,” Spectrochimica Acta Part A, vol. 85, no. 1, pp. 179–189, 2012. View at Publisher · View at Google Scholar
  24. P. B. Nagabalasubramanian, M. Karabacak, and S. Periandy, “FT-IR, FT-Raman, ab initio and DFT structural, vibrational frequency and HOMO-LUMO analysis of 1-naphthaleneacetic acid methyl ester,” Spectrochimica Acta Part A, vol. 82, no. 1, pp. 169–180, 2011. View at Publisher · View at Google Scholar
  25. N. B. Colthup, L. H. Daly, and S. E. Wiberley, Introduction to Infrared and Raman Spectroscopy, Academic Press, New York, NY, USA, 1964.
  26. L. J. Bellamy, The Infrared Spectra of Complex Molecules, Chapman and Hall, 1980.
  27. G. Varsanyi, Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, vol. 1-2, Adam Hilger, 1974.
  28. D. L. Vein, N. B. Colthup, W. G. Fateley, and J. G. Grasselli, The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules, Academic Press, San Diego, Calif, USA, 1991.
  29. V. Krishnakumar, R. Mathammal, and S. Muthunatesan, “FT-IR and Raman spectra vibrational assignments and density functional calculations of 1-naphthyl acetic acid,” Spectrochimica Acta Part A, vol. 70, no. 1, pp. 210–216, 2008. View at Publisher · View at Google Scholar · View at Scopus
  30. N. Subramanian, N. Sundaraganesan, O. Dereli, and E. Turkkan, “FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone,” Spectrochimica Acta Part A, vol. 83, no. 1, pp. 165–174, 2011. View at Publisher · View at Google Scholar
  31. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra, McGraw-Hill Book Company, New York, NY, USA, 1955.
  32. O. Dereli, Y. Erdogdu, M. T. Gulluogu, E. Turkkan, A. Ozmen, and N. Sundaraganesan, “Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone,” Journal of Molecular Structure, vol. 1012, pp. 168–176, 2012. View at Publisher · View at Google Scholar
  33. P. Chinna Babu, N. Sundaraganesan, O. Dereli, and E. Türkkan, “FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of butylated hydroxy toluene,” Spectrochimica Acta Part A, vol. 79, no. 3, pp. 562–569, 2011. View at Publisher · View at Google Scholar · View at Scopus
  34. S. Kalaichelvan, N. Sundaraganesan, O. Dereli, and U. Saying, “Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol,” Spectrochimica Acta Part A, vol. 85, no. 1, pp. 198–209, 2012. View at Publisher · View at Google Scholar