XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Open-Shell Molecular Systems for Nonlinear Optics
Masayoshi Nakano,1 Ryohei Kishi,1 Hitoshi Fukui,1 Takuya Minami,1 Kyohei Yoneda,1 Shabbir Muhammad,1 Yasuteru Shigeta,1 Akihiro Shimizu,2 Takashi Kubo,2 Edith Botek,3 Léa Rougier,3 Raphaël Carion,3 Benoît Champagne,3 Kenji Kamada,4 and Koji Ohta4
1Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan
2Department of Chemistry, Graduate School of Science, Osaka University Toyonaka, Osaka 560-0043, Japan
3Laboratoire de Chimie Théorique (LCT), Facultés Universitaires Notre-Dame de la Paix (FUNDP) Rue de Bruxelles, 61, B-5000 Namur, Belgium
4Research Institute for Ubiquitous Energy Devices, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, Osaka 563-8577, Japan
Over two decades, the quest for efficient nonlinear optical (NLO) materials composed of molecular systems including organic π-conjugate molecules has been carried out both experimentally and theoretically. Most of the studies have been focused on the closed-shell systems, while there have been few studies on the open-shell systems. In the past years, we have proposed and analyzed a novel class of NLO systems, i.e., open-shell singlet systems, and have theoretically elucidated that these systems exhibit strong open-shell character and spin state dependences of the second hyperpolarizabilities (γ), and tend to show larger γ values in the intermediate open-shell character region than conventional closed-shell systems [1]. These studies are apparently worthy not only for deducing guidelines of molecular design of novel NLO systems but also for revealing fundamental relationships between the ground/excited states properties, and particularly the optical/magnetic interaction properties based on the diradical characters of chemical bonds, which are governed by electron correlation [2]. In this presentation, we briefly introduce our theoretical models involving a key factor “diradical character” and several results of the new paradigm of NLO systems based on the open-shell molecular systems, including polyaromatic hydrocarbons and graphenes [3].

References
[1] (a) M. Nakano et al. Phys. Rev. Lett. 99, 033001 (2007). (b) M. Nakano et al. J. Chem. Phys. 133, 154302 (2010). (c) K. Kamada et al. J. Phys. Chem. Lett. 1, 937 (2010). (c) M. Nakano et al. J. Phys. Chem. Lett. 2, 1094 (2011).
[2] (a) K. Yamaguchi, in Self-Consistent Field : Theory and Applications, ed. R. Carbo and M. Klobukowski, Elsevier, Amsterdam, 1990, p. 727. (b) C. Lambert, Angew. Chem. Int. Ed. 50, 1756 (2011).
[3] (a) M. Nakano et al. Chem. Phys. Lett. 418, 142 (2006). (b) K. Kamada et al., Angew. Chem., Int. Ed. 46, 3544 (2007). (c) M. Nakano et al. Chem. Phys. Lett. 467, 120 (2008). (d) H. Nagai et al., Chem. Phys. Lett. 489, 212 (2010). (e) K. Yoneda et al., ChemPhysChem, 12, 1697 (2011). (f) S. Motomura et al., Phys. Chem. Chem. Phys. DOI:10.1039/c1cp20773c.


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