Hostname: page-component-7b7567c8c-2n9c9 Total loading time: 0 Render date: 2026-11-14T01:05:06.708Z Has data issue: false hasContentIssue false
  • English
  • Français

Theoretical Study on Open-Shell Nonlinear Optical Systems

Published online by Cambridge University Press:  01 February 2011

Masayoshi Nakano,
Ryohei Kishi,
Nozomi Nakagawa,
Tomoshige Nitta,
Takashi Kubo,
Kazuhiro Nakasuji,
Kenji Kamada,
Koji Ohta,
Benoît Champagne and
Edith Botek
...Show all authors
Masayoshi Nakano
Affiliation:
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560–8531, Japan
Ryohei Kishi
Affiliation:
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560–8531, Japan
Nozomi Nakagawa
Affiliation:
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560–8531, Japan
Tomoshige Nitta
Affiliation:
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560–8531, Japan
Takashi Kubo
Affiliation:
Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560–0043, Japan
Kazuhiro Nakasuji
Affiliation:
Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560–0043, Japan
Kenji Kamada
Affiliation:
Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563–8577, Japan
Koji Ohta
Affiliation:
Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563–8577, Japan
Benoît Champagne
Affiliation:
Laboratoire de Chimie Théorique Appliquée Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, 5000 Namur, Belgium
Edith Botek
Affiliation:
Laboratoire de Chimie Théorique Appliquée Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, 5000 Namur, Belgium
Satoru Yamada
Affiliation:
Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560–0043, Japan
Kizashi Yamaguchi
Affiliation:
Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560–0043, Japan
Get access

Abstract

The static second hyperpolarizabilities (γ) of open-shell organic nonlinear optical (NLO) systems composed of singlet diradical molecules are investigated using ab initio molecular orbital (MO) and density functional theory (DFT) methods. It is found that neutral singlet diradical systems with intermediate diradical characters tend to enhance γ as compared to those with small and large diradical characters. This suggests that the diradical character is a novel control parameter of γ for singlet diradical systems.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 846: Symposium DD – Organic and Nanocomposite Optical Materials , 2004, DD1.4
Copyright
Copyright © Materials Research Society 2005

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

REFERENCES

1. Nakano, M. and Yamaguchi, K., Chem. Phys. Lett. 206, 285–292 (1993).Google Scholar
2. Nakano, M., Shigemoto, I., Yamada, S. and Yamaguchi, K., J. Chem. Phys. 103, 4175–4191 (1995).Google Scholar
3. Di Bella, S., Fragalà, I., Ledoux, I., Marks, T. J., J. Am. Chem. Soc., 117, 9481 (1995).Google Scholar
4. Karna, S. P., J. Chem. Phys. 104, 6590, (1996) erratum 1996, 105, 6091.Google Scholar
5. Nakano, M, Yamada, S. and Yamaguchi, K., Synthetic Metals 71, 1691–1692 (1995).Google Scholar
6. Yamada, S., Nakano, M., Shigemoto, I., Kiribayashi, S. and Yamaguchi, K., Chem.Phys. Lett. 267, 438–444 (1997).Google Scholar
7. Nakano, M., Yamada, S. and Yamaguchi, K., Bull. Chem. Soc. Jpn. 71, 845–850 (1998).Google Scholar
8. Nakano, M., Kiribayashi, S., Yamada, S., Shigemoto, I., Yamaguchi, K., Chem. Phys. Lett. 262, 66–73 (1996).Google Scholar
9. Nakano, M., Yamada, S. and Yamaguchi, K., J. Phys. Chem. A 103, 3103–3109 (1999).Google Scholar
10. Yamada, S., Nakano, M., Takahata, M., Kishi, R., Nitta, T., and Yamaguchi, K., J. Phys. Chem. A 108, 4151–4155 (2004).Google Scholar
11. Nakano, M. and Yamaguchi, K., “Analysis of nonlinear optical processes for molecular systems”, Trends in Chemical Physiscs Vol. 5 (Research trends, 1997) pp.87–237.Google Scholar
12. Nakano, M., Nagao, H., Yamaguchi, K., Phys. Rev. A 55, 1503 (1997).Google Scholar
13. Yamanaka, S., Okumura, M., Nakano, M., Yamaguchi, K., J. Mol. Structure 310, 205 (1994).Google Scholar
14. Nakano, M., Yamada, S., Yamaguchi, K., JCMSE, in press.Google Scholar
15. Nakano, M., Nitta, T., Yamaguchi, K., Champagne, B., Botek, E., J. Phys. Chem. A, 108, 4105 (2004).Google Scholar
16. Nakano, M., Champagne, B., Botek, E., Kishi, R., Nitta, T., Yamaguchi, K., Proceedings of CIMTEC, Synthetic Metals., in press.Google Scholar
17. Champagne, B., Botek, E., Nakano, M., Nitta, T., and Yamaguchi, K., J. Chem. Phys., submitted.Google Scholar
18. Yamaguchi, K., Kawakami, T., Yamaki, D., Yoshioka, Y., “Theory of Molecular Magnetism”, “Molecular Magnetism”, Ito, K., Kinoshita, M., Eds., (Kodansha, and Gordon and Breach, 2000), pp.9–48.Google Scholar
19. Yamaguchi, K., “Self-Consistent Field Theory and Applications”, Carbo, R. and Klobukowski, M., Eds. (Elsevier: Amsterdam, 1990), p. 727.Google Scholar
20. Yamaguchi, K., Okumura, M., Takada, K., Yamanaka, S., Int. J. Quantum Chem. Symp. 27, 501 (1993).Google Scholar
21. Nakano, M., Kishi, R., Nitta, T., Kubo, T., Nakasuji, K., Kamada, K., Ohta, K., Champagne, B., Botek, E., and Yamaguchi, K., J. Phys. Chem. A, submitted.Google Scholar
22. Scheschkewitz, D., Amii, H., Gomitzka, H., Schoeller, W. W., Bourissou, D., Bertrand, G., Angew. Chem. Int. Ed. 43, 585 (2004)Google Scholar
23. McMasters, D. R., Wirz, J., J. Am. Chem. Soc. 123, 238 (2001).Google Scholar
24. Sugiyama, H., Ito, S., Yoshifuji, M., Angew. Chem. Int. Ed. 42, 3802 (2003).Google Scholar
25. Niecke, E., Fuchs, A., Baumeister, F., Nieger, M., Schoeller, W. W., Angew. Chem. Int. Ed. Engl., 34, 555 (1995)Google Scholar
26. Hurst, G. J. B., Dupuis, M., Clementi, E., J. Chem. Phys. 89, 385 (1988).Google Scholar
27. Champagne, B., Kirtman, B., in Chap. 2, “Handbook of Advanced Electronic and Photonic Materials and Devices”, Vol. 9, “Nonlinear Optical Materials”, Nalwa, H. S., Ed. (Academic Press, New York, 2001), pp.63.Google Scholar
28. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Stefanov, B.B., Liu, G., Liashenko, A.P., Piskorz, A.P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B.G., Chen, W., Wong, M.W., Andres, J.L., Head-Gordon, M., Replogle, E.S., and Pople, J.A., GAUSSIAN 98, Revision A11, Gaussian Inc., Pittsburgh, PA, 1998.Google Scholar
29. Botek, E., Champagne, B., Chem. Phys. Lett. 387, 130 (2004).Google Scholar
30. Cohen, H.D. and Roothaan, C.C.J., J. Chem. Phys. 4 3, S34 (1965).Google Scholar
31. Okumura, M., Yamanaka, S., Mori, W., Yamaguchi, K., J. Mol. Structure, 310, 177 (1994).Google Scholar
32. Thouless, D. J., “The Quantum Mechanics of Many-Body Systems” (Academic Press, New York 1961).Google Scholar
33. Ozaki, M.-A., J. Math. Phys., 26, 1521 (1985).Google Scholar