Table of Contents
Journal of Quantum Chemistry
Volume 2014, Article ID 860179, 8 pages
http://dx.doi.org/10.1155/2014/860179
Research Article

Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory

Department of Chemistry, University of Catania, Viale A. Doria 6, 95125 Catania, Italy

Received 15 July 2013; Revised 25 September 2013; Accepted 25 September 2013; Published 2 January 2014

Academic Editor: Daniel Glossman-Mitnik

Copyright © 2014 Andrea Alparone. 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. S. Inoue, T. Jigami, H. Nozoe, T. Otsubo, and F. Ogura, “2,2-Bitellurophene and 2,2:5,2-tertellurophene as novel high homologues of tellurophene,” Tetrahedron Letters, vol. 35, no. 43, pp. 8009–8012, 1994. View at Publisher · View at Google Scholar · View at Scopus
  2. Q. Lei, X. H. Yin, K. Kobayashi, T. Kawai, M. Ozaki, and K. Yoshino, “Electrical properties of polymer composties: conducting polymer-polyacene quinone radical polymer,” Synthetic Metals, vol. 69, no. 1–3, pp. 357–358, 1995. View at Google Scholar · View at Scopus
  3. S. Millefiori and A. Alparone, “(Hyper)polarizability of chalcogenophenes C4H4X (X = O, S, Se, Te) conventional ab initio and density functional theory study,” Journal of Molecular Structure: THEOCHEM, vol. 431, no. 1-2, pp. 59–78, 1998. View at Google Scholar · View at Scopus
  4. K. Kamada, T. Sugino, M. Ueda, K. Tawa, Y. Shimizu, and K. Ohta, “Femtosecond optical Kerr study of heavy-atom effects on the third-order optical non-linearity of thiophene homologues: electronic hyperpolarizability of tellurophene,” Chemical Physics Letters, vol. 302, no. 5-6, pp. 615–620, 1999. View at Google Scholar · View at Scopus
  5. S. Millefiori and A. Alparone, “Second hyperpolarisability of furan homologues C4H4X (X=O, S, Se, Te): Ab initio HF and DFT study,” Chemical Physics Letters, vol. 332, no. 1-2, pp. 175–180, 2000. View at Google Scholar · View at Scopus
  6. K. Kamada, M. Ueda, H. Nagao et al., “Molecular design for organic nonlinear optics: polarizability and hyperpolarizabilities of furan homologues investigated by ab initio molecular orbital method,” Journal of Physical Chemistry A, vol. 104, no. 20, pp. 4723–4734, 2000. View at Publisher · View at Google Scholar · View at Scopus
  7. S. Millefiori and A. Alparone, “Theoretical determination of the vibrational and electronic (hyper)polarizabilities of C4H4X (X = O, S, Se, Te) heterocycles,” Physical Chemistry Chemical Physics, vol. 2, no. 11, pp. 2495–2501, 2000. View at Publisher · View at Google Scholar · View at Scopus
  8. B. Jansik, B. Schimmelpfennig, P. Norman, P. Macak, H. Ågren, and K. Ohta, “Relativistic effects on linear and non-linear polarizabilities of the furan homologues,” Journal of Molecular Structure: THEOCHEM, vol. 633, no. 2-3, pp. 237–246, 2003. View at Publisher · View at Google Scholar · View at Scopus
  9. V. K. Yadav, A. Yadav, and R. A. Poirier, “Some periodic trends in organic compounds containing O, S, Se, and Te: an ab initio study,” Journal of Molecular Structure: THEOCHEM, vol. 186, no. C, pp. 101–116, 1989. View at Google Scholar · View at Scopus
  10. A. Poletti, R. Cataliotti, and G. Paliani, “Infrared crystal spectra of heterocyclic compounds. II. IR spectrum of selenophene in the solid state,” Chemical Physics, vol. 5, no. 2, pp. 291–297, 1974. View at Google Scholar · View at Scopus
  11. R. Cataliotti and G. Paliani, “Infrared study of the C-H stretching region of five-membered heterocyclic compounds,” Canadian Journal of Chemistry, vol. 54, pp. 2451–2457, 1976. View at Google Scholar
  12. G. Paliani, R. Cataliotti, A. Poletti, F. Fringuelli, A. Taticchi, and M. G. Giorgini, “Vibrational analysis of tellurophene and its deuterated derivatives,” Spectrochimica Acta Part A, vol. 32, no. 5, pp. 1089–1104, 1976. View at Google Scholar · View at Scopus
  13. A. Santucci, G. Paliani, and R. S. Cataliotti, “Force field calculation of the in-plane fundamental motions of tellurophene and selenophene,” Spectrochimica Acta Part A, vol. 41, no. 5, pp. 679–685, 1985. View at Google Scholar · View at Scopus
  14. A. Santucci, G. Paliani, and R. S. Cataliotti, “Force field calculation of the out-of-plane fundamental modes of tellurophene and selenophene,” Chemical Physics Letters, vol. 138, no. 2-3, pp. 244–249, 1987. View at Google Scholar · View at Scopus
  15. A. A. El-Azhary and A. A. Al-Kahtani, “Force field scale factors of effective core potential basis sets of some selenium and tellurium heterocyclic molecules, selenophene, 1,2,5-selenadiazole, tellurophene and 1,2,5-telluradiazole,” Journal of Molecular Structure: THEOCHEM, vol. 572, pp. 81–87, 2001. View at Publisher · View at Google Scholar · View at Scopus
  16. W. J. Hehre, L. Random, P. V. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, NY, USA, 1986.
  17. 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
  18. G. Rauhut and P. Pulay, “Transferable scaling factors for density functional derived vibrational force fields,” Journal of Physical Chemistry, vol. 99, no. 10, pp. 3093–3100, 1995. View at Google Scholar · View at Scopus
  19. J. M. Bowman, “Self-consistent field energies and wavefunctions for coupled oscillators,” The Journal of Chemical Physics, vol. 68, no. 2, pp. 608–610, 1978. View at Google Scholar · View at Scopus
  20. V. Barone, “Anharmonic vibrational properties by a fully automated second-order perturbative approach,” Journal of Chemical Physics, vol. 122, no. 1, Article ID 014108, 2005. View at Publisher · View at Google Scholar · View at Scopus
  21. D. A. Clabo Jr., W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer III, “A systematic study of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules,” Chemical Physics, vol. 123, no. 2, pp. 187–239, 1988. View at Google Scholar · View at Scopus
  22. R. Burcl, N. C. Handy, and S. Carter, “Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field,” Spectrochimica Acta Part A, vol. 59, no. 8, pp. 1881–1893, 2003. View at Publisher · View at Google Scholar · View at Scopus
  23. N. C. Handy and A. Willetts, “Anharmonic constants for benzene,” Spectrochimica Acta Part A, vol. 53, no. 8, pp. 1169–1177, 1997. View at Google Scholar · View at Scopus
  24. V. Barone, “Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of azabenzenes,” Journal of Physical Chemistry A, vol. 108, no. 18, pp. 4146–4150, 2004. View at Publisher · View at Google Scholar · View at Scopus
  25. V. Barone, “Vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of pyrrole and furan,” Chemical Physics Letters, vol. 383, no. 5-6, pp. 528–532, 2004. View at Publisher · View at Google Scholar · View at Scopus
  26. V. Barone, G. Festa, A. Grandi, N. Rega, and N. Sanna, “Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil,” Chemical Physics Letters, vol. 388, no. 4-6, pp. 279–283, 2004. View at Publisher · View at Google Scholar · View at Scopus
  27. A. D. Boese and J. M. L. Martin, “Vibrational spectra of the azabenzenes revisited: anharmonic force fields,” Journal of Physical Chemistry A, vol. 108, no. 15, pp. 3085–3096, 2004. View at Publisher · View at Google Scholar · View at Scopus
  28. V. Librando, A. Alparone, and Z. Minniti, “Computational note on anharmonic infrared spectrum of naphthalene,” Journal of Molecular Structure: THEOCHEM, vol. 847, no. 1-3, pp. 23–24, 2007. View at Publisher · View at Google Scholar · View at Scopus
  29. A. Alparone, “Ab initio and DFT anharmonic spectroscopic investigation of 1,3-cyclopentadiene,” Chemical Physics, vol. 327, pp. 127–136, 2006. View at Google Scholar
  30. A. Alparone, “Infrared and Raman spectra of C4H4Se and C4D4Se isotopomers: a DFT-PT2 anharmonic study,” Journal of Chemistry, vol. 2013, Article ID 741472, 8 pages, 2013. View at Publisher · View at Google Scholar
  31. A. D. Becke, “A new mixing of Hartree-Fock and local density-functional theories,” The Journal of Chemical Physics, vol. 98, no. 2, pp. 1372–1377, 1993. View at Google Scholar · View at Scopus
  32. 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
  33. T. H. Dunning Jr. and P. J. Hay, in Modern Theoretical Chemistry, H. F. Schaefer III, Ed., vol. 3, pp. 1–28, Plenum, New York, NY, USA, 1976.
  34. W. R. Wadt and P. J. Hay, “Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi,” The Journal of Chemical Physics, vol. 82, no. 1, pp. 284–298, 1985. View at Google Scholar · View at Scopus
  35. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, Conn, USA, 2009.
  36. G. A. Zhurko and D. A. Zhurko, “Chemcraft,” http://www.chemcraftprog.com/.