Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10216/116155
Autor(es): | Lima, C.F.R.A.C. Costa, J.C.S. Lima, L.M.S.S. Andre Melo Silva, A.M.S. Santos, L.M.N.B.F. |
Título: | Energetic and Structural Insights into the Molecular and Supramolecular Properties of Rubrene |
Data de publicação: | 2017 |
Resumo: | The molecular and supramolecular structure and energetics of tetracene and rubrene were investigated by a combined experimental and theoretical study. Accurate equilibrium vapour pressures at various temperatures were measured for both compounds. For rubrene the energetic analysis evidences lower crystal packing efficiency, strong molecular destabilization and confirms the non-planar twisted equilibrium structure in the gas phase. The results also indicate that phenyl internal rotation in rubrene is highly hindered. The intra- and intermolecular interactions in crystal tetracene and rubrene were evaluated by computational methods. The representative stacked dimer of the tetracene...tetracene interaction in rubrene has lower ionization energy than the one modelling the same interaction in tetracene, due to stronger cation...pi interactions in the cation-radical of rubrene. Charge distribution in the cation dimer is symmetrical in rubrene, whereas in tetracene it is largely localized on the C-H center dot center dot center dot pi donor partner of the herringbone dimer. These findings highlight the impact of cation...pi interactions on the semiconducting properties of OSCs. |
URI: | https://hdl.handle.net/10216/116155 |
Informação Relacionada: | info:eu-repo/grantAgreement/FCT - Fundação para a Ciência e a Tecnologia/Projetos Estratégicos/UID/EQU/00511/2013 - POCI-01-0145-FEDER-006939/Laboratório de Engenharia de Processos, Ambiente, Biotecnologia e Energia/LEPABE |
Tipo de Documento: | Artigo em Revista Científica Internacional |
Condições de Acesso: | restrictedAccess |
Aparece nas coleções: | FCUP - Artigo em Revista Científica Internacional FEUP - Artigo em Revista Científica Internacional |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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221956.pdf Restricted Access | 3.67 MB | Adobe PDF | Request a copy from the Author(s) |
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