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Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations.
J Phys Chem Lett ; 9(20): 5979-5986, 2018 Oct 18.
Artigo em Inglês | MEDLINE | ID: mdl-30257561
We investigate the dynamics of intramolecular singlet fission in a dimer consisting of two pentacene-based chromophores covalently bonded to a phenylene spacer using an approach that combines high-level ab initio multireference perturbation theory methods and quantum dynamical simulations. The results show that the population of the multiexcitonic state, corresponding to the first step of singlet fission, is facilitated by the existence of higher-lying doubly excited and charge transfer states that participate in a superexchange-like way. The important role played by high-frequency ring-breathing molecular vibrations in the process is also discussed.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Phys Chem Lett Ano de publicação: 2018 Tipo de documento: Artigo País de afiliação: Alemanha