Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification

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

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Résumé

We have investigated the structural dependence of static second hyperpolarizabilities (γ) of polycyclic diphenalenyl radicals, i.e., IDPL, as-IDPL and TDPL, using the hybrid density functional theory method. It turns out that the diradical character of as-IDPL (0.923) is larger than that of IDPL (0.770) and is close to 1 (pure diradical state), which supports the fact that the γ of as-IDPL (472 × 103 a.u.) is smaller than that of IDPL (2284 × 103 a.u.). The replacement of a central benzene ring (as-IDPL) by a thiophene ring (TDPL) increases the γ (1375 × 103 a.u.). This is predicted to be caused by the reduction of aromaticity of the central ring and by the hypervalency of the sulfur atom of the thiophene.

langue originaleAnglais
Pages (de - à)174-179
Nombre de pages6
journalChemical Physics Letters
Volume429
Numéro de publication1-3
Les DOIs
Etat de la publicationPublié - 29 sept. 2006

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    Nakano, M., Nakagawa, N., Ohta, S., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Takahashi, H., Furukawa, S. I., Morita, Y., Nakasuji, K., & Yamaguchi, K. (2006). Second hyperpolarizabilities of polycyclic diphenalenyl radicals: Effects of para/ortho-quinoid structures and central ring modification. Chemical Physics Letters, 429(1-3), 174-179. https://doi.org/10.1016/j.cplett.2006.07.065