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Journal of the Optical Society of America B

Journal of the Optical Society of America B

| OPTICAL PHYSICS

  • Vol. 15, Iss. 1 — Jan. 1, 1998
  • pp: 308–317

Effect of bond length alternation and of bond length alternation oscillations on the molecular nonlinear optical response of push pull polyenes

M. Del Zoppo, C. Castiglioni, V. Gerola, P. Zuliani, and G. Zerbi  »View Author Affiliations


JOSA B, Vol. 15, Issue 1, pp. 308-317 (1998)
http://dx.doi.org/10.1364/JOSAB.15.000308


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Abstract

Quantum chemical ab initio calculations have been performed on a model push–pull polyene. In these calculations the mean bond length alternation of the chain has been constrained to specific discrete values so as to yield various structures ranging from a polyenelike geometry to a zwitterionic geometry. It is shown that this purely geometric distortion of the nuclei induces relevant changes of the electronic properties such as molecular dipole moment, molecular polarizabilities, and hyperpolarizabilities. Also, simulated vibrational spectra are heavily affected by changes in geometry. By changing the molecular environment (solvent effect) the theoretically predicted molecular nonlinear optical behavior parallels the trends observed experimentally, thus showing the key role played by the bond length alternation parameter. In Appendix A the derivative relationship among hyperpolarizabilities at various orders as a function of the bond length alternation parameter is discussed.

© 1998 Optical Society of America

OCIS Codes
(190.0190) Nonlinear optics : Nonlinear optics

Citation
M. Del Zoppo, C. Castiglioni, V. Gerola, P. Zuliani, and G. Zerbi, "Effect of bond length alternation and of bond length alternation oscillations on the molecular nonlinear optical response of push pull polyenes," J. Opt. Soc. Am. B 15, 308-317 (1998)
http://www.opticsinfobase.org/josab/abstract.cfm?URI=josab-15-1-308


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References

  1. R. R. Chance, D. S. Boudreaux, J. L. Brédas, and R. Silbey, in Handbook of Conducting Polymers, T. A. Skotheim, ed. (Dekker, New York, 1986).
  2. C. R. Fincher, Jr., C. E. Chen, A. J. Heeger, A. G. McDiarmid, and J. B. Hastings, Phys. Rev. Lett. 48, 100 (1982); D. Baeriswyl, D. K. Campbell, and S. Mazumdar, in Conjugated Conducting Polymers, H. G. Keiss, ed., Vol. 102 of Springer Series in Solid-State Sciences (Springer, Berlin, 1992).
  3. F. Meyers, S. R. Marder, B. M. Pierce, and J. L. Brédas, J. Am. Chem. Soc. 116, 10703 (1994); M. Barzoukas, C. Runser, A. Fort, and M. Blanchard-Desce, Chem. Phys. Lett. 257, 531 (1997).
  4. D. Lu, G. Chen, J. W. Perry, and W. A. Goddard III, J. Am. Chem. Soc. 116, 10679 (1994); G. Chen, D. Lu, and W. A. Goddard III, J. Chem. Phys. 101, 5860 (1994); I. D. L. Albert, T. J. Marks, and M. A. Ratner, J. Phys. Chem. JPCHAX 100, 9714 (1996).
  5. S. R. Marder, D. N. Beratan, and L. T. Cheng, Science 252, 103 (1991); L. T. Cheng, W. Tam, S. R. Marder, A. E. Stiegman, G. Rikken, and C. W. Spangler, J. Chem. Phys. 15, 10603 (1991); M. Blanchard-Desce, Condens. Matter News CMAWE8 2, 12 (1993).
  6. F. Meyers, S. R. Marder, B. M. Pierce, and J. L. Brédas, Chem. Phys. Lett. 228, 171 (1994).
  7. P. Zuliani, M. Del Zoppo, C. Castiglioni, G. Zerbi, S. R. Marder, and J. W. Perry, J. Chem. Phys. 103, 9935 (1995).
  8. S. R. Marder, C. B. Gorman, F. Meyers, J. W. Perry, G. Bourhill, J. L. Brédas, and B. M. Pierce, Science 265, 632 (1994).
  9. S. R. Marder, J. W. Perry, B. G. Tiemann, C. B. Gorman, S. Gilmour, S. L. Biddle, and G. Bourhill, J. Am. Chem. Soc. 115, 2524 (1993).
  10. G. Bourhill, J. L. Brédas, L.-T. Cheng, S. R. Marder, F. Meyers, J. W. Perry, and B. G. Tiemann, J. Am. Chem. Soc. 116, 2619 (1994).
  11. C. Castiglioni, M. Gussoni, M. Del Zoppo, and G. Zerbi, Solid State Commun. 82, 13 (1992).
  12. C. Castiglioni, M. Del Zoppo, P. Zuliani, and G. Zerbi, Synth. Met. 74, 171 (1995).
  13. M. Del Zoppo, C. Castiglioni, P. Zuliani, and G. Zerbi, Adv. Mater. 8, 345 (1996); M. C. Rumi, G. Zerbi, K. Müllen, and M. Rehahn, J. Chem. Phys. 106, 24 (1997).
  14. M. Del Zoppo, C. Castiglioni, P. Zuliani, and G. Zerbi, Synth. Met. 85, 1043 (1997).
  15. M. Gussoni, C. Castiglioni, and G. Zerbi, in Vibrational Spectroscopy of New Materials, R. J. H. Clark and R. E. Hester, eds. (Wiley, New York, 1991), p. 251; C. Castiglioni, M. Del Zoppo, and G. Zerbi, J. Raman Spectrosc. 24, 485 (1993).
  16. GAUSSIAN 92 (revision C), M. J. Frish, G. W. Trucks, M. Head-Gordon, P. M. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople (Gaussian, Inc., Pittsburgh, Pa., 1992).
  17. C. B. Gorman and S. R. Marder, Chem. Mater. 7, 215 (1995).

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