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

研究成果: Article査読

47 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)95-101
ページ数7
ジャーナルChemical Physics Letters
443
1-3
DOI
出版ステータスPublished - 2007 7 27
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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