Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge

Suguru Ohta, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Nozomi Nakagawa, Benoît Champagne, Edith Botek, Shin Ya Umezaki, Akihito Takebe, Hideaki Takahashi, Shin Ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji, Kizashi Yamaguchi

Research output: Contribution to journalArticle

Abstract

The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene π-conjugated bridge, BPLE, is investigated as well as reference closed-shell systems, BPRY1 and BPRY2, by the hybrid density functional theory method. The γ value of BPLE with intermediate diradical character is shown to be about four times as large as that of BPRY1 with similar π-conjugation length and to be about twice as large as that of BPRY2 with longer π-conjugation length. This feature is in agreement with our prediction that the molecules with intermediate diradical characters enhance γ values compared to the closed-shell molecules.

Original languageEnglish
Pages (from-to)432-437
Number of pages6
JournalChemical Physics Letters
Volume420
Issue number4-6
DOIs
Publication statusPublished - 21 Mar 2006

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    Ohta, S., Nakano, M., Kubo, T., Kamada, K., Ohta, K., Kishi, R., Nakagawa, N., Champagne, B., Botek, E., Umezaki, S. Y., Takebe, A., Takahashi, H., Furukawa, S. I., Morita, Y., Nakasuji, K., & Yamaguchi, K. (2006). Second hyperpolarizability of phenalenyl radical system involving acetylene π-conjugated bridge. Chemical Physics Letters, 420(4-6), 432-437. https://doi.org/10.1016/j.cplett.2006.01.022