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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
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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
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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.

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

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