Author/Authors :
Ohta، نويسنده , , Suguru and Nakano، نويسنده , , Masayoshi and Kubo، نويسنده , , Takashi and Kamada، نويسنده , , Kenji and Ohta، نويسنده , , Koji and Kishi، نويسنده , , Ryohei and Nakagawa، نويسنده , , Nozomi and Champagne، نويسنده , , Benoît and Botek، نويسنده , , Edith and Umezaki، نويسنده , , Shin-ya and Takebe، نويسنده , , Akihito and Takahashi، نويسنده , , Hideaki and Furukawa، نويسنده , , Shin-ichi and، نويسنده ,
Abstract :
The static second hyperpolarizability (γ) of a singlet diradical system involving phenalenyl radicals linked with acetylene π-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 π-conjugation length and to be about twice as large as that of BPRY2 with longer π-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.
