Author/Authors :
Nakano، نويسنده , , Masayoshi and Ohta، نويسنده , , Suguru and Tokushima، نويسنده , , Kazuya and Kishi، نويسنده , , Ryohei and Kubo، نويسنده , , Takashi and Kamada، نويسنده , , Kenji and Ohta، نويسنده , , Koji and Champagne، نويسنده , , Benoît and Botek، نويسنده , , Edith and Takahashi، نويسنده , , Hideaki، نويسنده ,
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.
