Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5390594 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene Ï-conjugated bridge, BPLE, is investigated as well as reference closed-shell systems, BPRY1 and BPRY2, by the hybrid density functional theory method. The γ value of BPLE with intermediate diradical character is shown to be about four times as large as that of BPRY1 with similar Ï-conjugation length and to be about twice as large as that of BPRY2 with longer Ï-conjugation length. This feature is in agreement with our prediction that the molecules with intermediate diradical characters enhance γ values compared to the closed-shell molecules.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Suguru Ohta, Masayoshi Nakano, Takashi Kubo, Kenji Kamada, Koji Ohta, Ryohei Kishi, Nozomi Nakagawa, Benoît Champagne, Edith Botek, Shin-ya Umezaki, Akihito Takebe, Hideaki Takahashi, Shin-ichi Furukawa, Yasushi Morita, Kazuhiro Nakasuji,