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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