Indications for a Direct Singlet Fission Mechanism in TIPS-Pentacene Crystals from Hybrid DFT/MRCI and Molecular Mechanics Studies.

• Tác giả: Simon Hédé, Christel M Marian, Timo Schulz
• Ngôn ngữ: eng
• Ký hiệu phân loại: 133.594 Types or schools of astrology originating in or associated with a
• Thông tin xuất bản: United States : The journal of physical chemistry letters , 2025
• Bộ sưu tập: NCBI
• ID: 693975

Tóm tắt

A hybrid quantum mechanics/molecular mechanics setup was used to model the singlet fission (SF) of electronically excited 6,13-bis(triisopropylsilylethynyl)pentacene (TIPS-pentacene) in the crystalline phase. The optically bright S