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

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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, M., Kishi, R., Nakagawa, N., Ohta, S., Takahashi, H., Furukawa, S. I., 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, 110(12), 4238-4243. https://doi.org/10.1021/jp056672z