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

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)95-101
Number of pages7
JournalChemical Physics Letters
Volume443
Issue number1-3
DOIs
Publication statusPublished - 27 Jul 2007

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Acetylene
pyrenes
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Density functional theory
density functional theory
rings
pyrene

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Nakano, M., Ohta, S., Tokushima, K., Kishi, R., Kubo, T., Kamada, K., ... 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
Nakano, Masayoshi ; Ohta, Suguru ; Tokushima, Kazuya ; Kishi, Ryohei ; Kubo, Takashi ; Kamada, Kenji ; Ohta, Koji ; Champagne, Benoît ; Botek, Edith ; Takahashi, Hideaki. / First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems. In: Chemical Physics Letters. 2007 ; Vol. 443, No. 1-3. pp. 95-101.
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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, vol. 443, no. 1-3, pp. 95-101. https://doi.org/10.1016/j.cplett.2007.05.104

First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems. / Nakano, Masayoshi; Ohta, Suguru; Tokushima, Kazuya; Kishi, Ryohei; Kubo, Takashi; Kamada, Kenji; Ohta, Koji; Champagne, Benoît; Botek, Edith; Takahashi, Hideaki.

In: Chemical Physics Letters, Vol. 443, No. 1-3, 27.07.2007, p. 95-101.

Research output: Contribution to journalArticle

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T1 - First and second hyperpolarizabilities of donor-acceptor disubstituted diphenalenyl radical systems

AU - Nakano, Masayoshi

AU - Ohta, Suguru

AU - Tokushima, Kazuya

AU - Kishi, Ryohei

AU - Kubo, Takashi

AU - Kamada, Kenji

AU - Ohta, Koji

AU - Champagne, Benoît

AU - Botek, Edith

AU - Takahashi, Hideaki

PY - 2007/7/27

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