Table of Contents
Journal of Theoretical Chemistry
Volume 2015, Article ID 345234, 11 pages
http://dx.doi.org/10.1155/2015/345234
Research Article

Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

1Department of Physics, Govt. Kakatiya P. G. College Jagdalpur, Bastar, Chhattisgarh 494001, India
2Department of Chemistry, Lucknow University, Lucknow, Uttar Pradesh 226007, India

Received 10 September 2014; Revised 25 November 2014; Accepted 25 November 2014

Academic Editor: John R. Sabin

Copyright © 2015 Apoorva Dwivedi 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. H. Müller, “Tetrahydrofuran,” in Ullmann's Encyclopedia of Industrial Chemistry, Wiley-VCH, Weinheim, Germany, 2002. View at Google Scholar
  2. J. Swanston, “Thiophene,” in Ullmann’s Encyclopedia of Industrial Chemistry, Wiley-VCH, Weinheim, Germany, 2006. View at Google Scholar
  3. “Toxicological review of tetrahydrofuran,” Tech. Rep. EPA/635/R-11/006F, U.S. Environmental Protection Agency, Washington, DC, USA, 2012, http://www.epa.gov/iris.
  4. R. T. Morrison and R. N. Boyd, Organic Chemistry, Allyn and Bacon, Boston, Mass, USA, 2nd edition, 1972.
  5. D. Starr and R. M. Hixon, “Tetrahydrofuran,” in Organic Syntheses Collective, vol. 2, p. 566, 1943. View at Google Scholar
  6. C. M. Cai, T. Zhang, R. Kumar, and C. E. Wyman, “THF co-solvent enhances hydrocarbon fuel precursor yields from lignocellulosic biomass,” Green Chemistry, vol. 15, no. 11, pp. 3140–3145, 2013. View at Publisher · View at Google Scholar · View at Scopus
  7. A. Dwivedi, A. K. Pandey, and N. Misra, “Electronic structure, optical properties and vibrational analysis of 2-decenoic acid and its derivative by density functional theory,” Spectroscopy, vol. 26, pp. 367–385, 2011. View at Google Scholar
  8. A. Dwivedi, A. K. Pandey, K. Raj, and N. Misra, “Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MM/QM Method,” Spectroscopy: An International Journal, vol. 27, no. 3, pp. 155–166, 2012. View at Publisher · View at Google Scholar
  9. A. K. Pandey, A. Bajpai, V. Baboo, and A. Dwivedi, “Structural, electronic, and vibrational properties of isoniazid and its derivative N-cyclopentylidenepyridine-4-carbohydrazide: a quantum chemical study,” Journal of Th eoretical Chemistry, vol. 2014, Article ID 894175, 15 pages, 2014. View at Publisher · View at Google Scholar
  10. “Tetrahydrofuran,” Data from NIST Standard Reference Database 69: NIST Chemistry WebBook, 2005.
  11. 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 Publisher · View at Google Scholar · View at Scopus
  12. 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
  13. P. Hohenberg and W. Kohn, “Inhomogeneous electron gas,” Physical Review, vol. 136, pp. B864–B871, 1964. View at Google Scholar · View at MathSciNet
  14. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 09, Revision D.01, Gaussian, Inc, Wallingford, Conn, USA, 2009.
  15. A. Frisch, A. B. Nelson, and A. J. Holder, Gauss View, Pittsburgh, Pa, USA, 2005, http://www.gaussian.com/g_tech/gv5ref.htm.
  16. N. Sundaraganesan, H. Saleem, S. Mohan, M. Ramalingam, and V. Sethuraman, “FTIR, FT-Raman spectra and ab initio DFT vibrational analysis of 2-bromo-4-methyl-phenylamine,” Spectrochimica Acta, vol. 62, no. 1–3, pp. 740–751, 2005. View at Publisher · View at Google Scholar · View at PubMed · View at Scopus
  17. P. K. Sahu, A. Chaudhari, and S.-L. Lee, “Theoretical investigation for the hydrogen bond interaction in THF–water complex,” Chemical Physics Letters, vol. 386, no. 4, pp. 351–355, 2004. View at Google Scholar
  18. L. A. Evseeva and L. M. Sverdlov, “Analysis and interpretation of vibrational spectra of tetrahydrofuran and its deutreo derivatives,” Soviet Physics Journal, vol. 11, no. 4, pp. 87–90, 1968. View at Publisher · View at Google Scholar · View at Scopus
  19. K.-C. Chou, “Biological functions of low-frequency vibrations (phonons). III. Helical structures and microenvironment,” Biophysical Journal, vol. 45, no. 5, pp. 881–889, 1984. View at Publisher · View at Google Scholar · View at Scopus
  20. H. Frohlich, Biological Coherence and Response to External Stimuli, Springer, Berlin, Germany, 1988.
  21. D. A. Kleinman, “Nonlinear dielectric polarization in optical media,” Physical Review B, vol. 126, no. 6, pp. 1977–1979, 1962. View at Publisher · View at Google Scholar · View at Scopus
  22. J. Pipek and P. G. Mezey, “A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions,” The Journal of Chemical Physics, vol. 90, no. 9, pp. 4916–4926, 1989. View at Publisher · View at Google Scholar · View at Scopus
  23. L. A. Flippin, D. W. Gallagher, and K. Jalali-Araghi, “A convenient method for the reduction of ozonides to alcohols with borane-dimethyl sulfide complex,” The Journal of Organic Chemistry, vol. 54, no. 6, pp. 1430–1432, 1989. View at Publisher · View at Google Scholar · View at Scopus
  24. R. G. Parr, L. V. Szentpály, and S. Liu, “Electrophilicity index,” Journal of the American Chemical Society, vol. 121, no. 9, pp. 1922–1924, 1999. View at Publisher · View at Google Scholar · View at Scopus
  25. P. K. Chattaraj and S. Giri, “Stability, reactivity, and aromaticity of compounds of a multivalent superatom,” The Journal of Physical Chemistry A, vol. 111, no. 43, pp. 11116–11121, 2007. View at Publisher · View at Google Scholar · View at PubMed · View at Scopus
  26. J. Padmanabhan, R. Parthasarathi, V. Subramanian, and P. K. Chattaraj, “Electrophilicity-based charge transfer descriptor,” The Journal of Physical Chemistry A, vol. 111, no. 7, pp. 1358–1361, 2007. View at Publisher · View at Google Scholar · View at PubMed · View at Scopus
  27. P. W. Ayers and R. G. Parr, “Variational principles for describing chemical reactions: the Fukui function and chemical hardness revisited,” Journal of the American Chemical Society, vol. 122, no. 9, pp. 2010–2018, 2000. View at Publisher · View at Google Scholar · View at Scopus