First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems

Masayoshi Nakano, Suguru Ohta, Kazuya Tokushima, Ryohei Kishi, Takashi Kubo, Kenji Kamada, Koji Ohta, Benoît Champagne, Edith Botek, Hideaki Takahashi

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Résumé

Using hybrid density functional theory methods, the static first (β) and second (γ) hyperpolarizabilities of a donor-acceptor disubstituted singlet diradical system built from phenalenyl radicals linked by an acetylene π-conjugated bridge, DA-BPLE, is investigated and compared to an analogous closed-shell system, DA-BPRY, built from pyrene rings. DA-BPLE presents an intermediate diradical character and exhibits β and γ values about 14 and 7 times larger than those of DA-BPRY having a similar π-conjugation length, respectively. These results suggest the applicability of the structure-property relation in γ of symmetric diradical systems to β and γ of asymmetric diradical systems.

langue originaleAnglais
Pages (de - à)95-101
Nombre de pages7
journalChemical Physics Letters
Volume443
Numéro de publication1-3
Les DOIs
Etat de la publicationPublié - 27 juil. 2007

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    Nakano, M., Ohta, S., Tokushima, K., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., & Takahashi, H. (2007). First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems. Chemical Physics Letters, 443(1-3), 95-101. https://doi.org/10.1016/j.cplett.2007.05.104