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Theoretical investigation of multi-spin excited states of anthracene radical-linked π-conjugated spin systems by computational chemistry.
Kato, Ken; Teki, Yoshio.
  • Kato K; Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita-shi, Osaka 565-0871, Japan. katoken@protein.osaka-u.ac.jp.
  • Teki Y; Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan.
Phys Chem Chem Phys ; 26(10): 8106-8114, 2024 Mar 06.
Article en En | MEDLINE | ID: mdl-38407399
ABSTRACT
Multi-spin excited states of chromophore radical-linked π-conjugated spin systems are investigated by molecular orbital calculations based on density functional theory (DFT). The investigated systems consist of an anthracene photosensitive unit leading to a triplet-excited-state (S = 1), π-conjugated linker to propagate spin exchange-coupling, and stable organic radical with a doublet-ground-state (S = 1/2). The intramolecular exchange coupling (JDQ), g value, and fine-structure interaction of their excited states depended on the π-conjugation network (π-topology), type of radical, and molecular structure of the π-linker (length and dihedral angle). The exchange interaction was dependent on the π-topology and the type of radical species. A decrease in the dihedral angle between the anthracene moiety and phenyl linker in the photo-excited state led to larger exchange coupling. With an increase in the π-linker length (r), the magnitude of the exchange coupling gradually decreased in the photoexcited states according to JDQ = JEx0 exp(-ßr), similar to the ground-state exchange. The g values of the quartet (Q) state depended only on the radical type (independent of the linker). Conversely, the fine-structure interaction of the Q state was independent of the radical type and depended on both the linker length and the dihedral angle.

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2024 Tipo del documento: Article

Texto completo: 1 Banco de datos: MEDLINE Idioma: En Año: 2024 Tipo del documento: Article