Author/Authors :
Nakano، نويسنده , , Masayoshi and Takebe، نويسنده , , Akihito and Kishi، نويسنده , , Ryohei and Fukui، نويسنده , , Hitoshi and Minami، نويسنده , , Takuya and Kubota، نويسنده , , Kazuki and Takahashi، نويسنده , , Hideaki and Kubo، نويسنده , , Takashi and Kamada، نويسنده , , Kenji and Ohta، نويسنده , , Koji and Champagne، نويسنده , , Benoît and Botek، نويسنده , , Edith، نويسنده ,
Abstract :
We investigate the longitudinal static second hyperpolarizability (γ) of open-shell singlet diphenalenyl radical dimer using the spin-unrestricted density functional theory method. This dimer is known to be a model unit of a slipped stacked linear chain with an unusually short average π–π distance of 3.137 Å. The longitudinal γ per monomer for this dimer is found to be significantly (about twice) enhanced as compared to that of monomer. This originates in the field-induced intermolecular virtual charge transfer between both-end phenalenyl rings through the strong covalent interaction between the unpaired electrons of the cofacial phenalenyl rings.
