Second hyperpolarizabilities (γ) of bisimidazole and bistriazole benzenes: Diradical character, charged state, and spin state dependences

Masayoshi Nakano, Ryohei Kishi, Nozomi Nakagawa, Suguru Ohta, Hideaki Takahashi, Shin Ichi Furukawa, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Satoru Yamada, Kizashi Yamaguchi

Research output: Contribution to journalArticle

Abstract

The second hyperpolarizabilities of bisimidazole- and bistriazole-benzene compounds have been calculated at different levels of approximation to unravel the effects of diradical character as well as of charge and spin multiplicity. The largest second hyperpolarizabilities are associated with intermediate diradical character, provided positive charging does not compensate for this effect. For the neutral diradical bisimidazole compound, the singlet diradical species possesses a second hyperpolarizability two to three times larger than the corresponding triplet, demonstrating the possibility of spin state control of the third-order NLO responses for diradical species.

Original languageEnglish
Pages (from-to)4238-4243
Number of pages6
JournalJournal of physical chemistry A
Volume110
Issue number12
DOIs
Publication statusPublished - 30 Mar 2006

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Nakano, Masayoshi ; Kishi, Ryohei ; Nakagawa, Nozomi ; Ohta, Suguru ; Takahashi, Hideaki ; Furukawa, Shin Ichi ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith ; Yamada, Satoru ; Yamaguchi, Kizashi. / Second hyperpolarizabilities (γ) of bisimidazole and bistriazole benzenes : Diradical character, charged state, and spin state dependences. In: Journal of physical chemistry A. 2006 ; Vol. 110, No. 12. pp. 4238-4243.
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Nakano, M, Kishi, R, Nakagawa, N, Ohta, S, Takahashi, H, Furukawa, SI, Kamada, K, Ohta, K, Champagne, B, Botek, E, Yamada, S & Yamaguchi, K 2006, 'Second hyperpolarizabilities (γ) of bisimidazole and bistriazole benzenes: Diradical character, charged state, and spin state dependences', Journal of physical chemistry A, vol. 110, no. 12, pp. 4238-4243. https://doi.org/10.1021/jp056672z

Second hyperpolarizabilities (γ) of bisimidazole and bistriazole benzenes : Diradical character, charged state, and spin state dependences. / Nakano, Masayoshi; Kishi, Ryohei; Nakagawa, Nozomi; Ohta, Suguru; Takahashi, Hideaki; Furukawa, Shin Ichi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith; Yamada, Satoru; Yamaguchi, Kizashi.

In: Journal of physical chemistry A, Vol. 110, No. 12, 30.03.2006, p. 4238-4243.

Research output: Contribution to journalArticle

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AU - Nakano, Masayoshi

AU - Kishi, Ryohei

AU - Nakagawa, Nozomi

AU - Ohta, Suguru

AU - Takahashi, Hideaki

AU - Furukawa, Shin Ichi

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

AU - Yamada, Satoru

AU - Yamaguchi, Kizashi

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