Correlation Between Molecular Conformation, Packing, and Dynamics in Oligofluorenes: A Theoretical/Experimental Study

Autor(es)

Bernardinelli, Oigres Daniel ^[1] ; Faria, Gregorio Couto ^[1] ; de Oliveira Nunes, Luiz Antonio ^[1] ; Faria, Roberto Mendonca ^[1] ; deAzevedo, Eduardo Ribeiro ^[1] ; Siqueira Pinto, Melissa Fabiola ^[2]

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13660970 Sao Carlos, SP - Brazil

^[2] Univ Fed Ouro Preto, Dept Fis, BR-3540000 Ouro Preto, MG - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry A; v. 116, n. 17, p. 4285-4295, MAY 3 2012.
• Citações Web of Science: 13

Resumo

Fluorene-based systems have shown great potential as components in organic electronics and optoelectronics (organic photovoltaics, OPVs, organic light emitting diodes, OLEDs, and organic transistors, OTFTs). These systems have drawn attention primarily because they exhibit strong blue emission associated with relatively good thermal stability. It is well-known that the electronic properties of polymers are directly related to the molecular conformations and chain packing of polymers. Here, we used three oligofluorenes (trimer, pentamer, and heptamer) as model systems to theoretically investigate the conformational properties of fluorene molecules, starting with the identification of preferred conformations. The hybrid exchange correlation functional, OPBE, and ZINDO/S-CI showed that each oligomer exhibits a tendency to adopt a specific chain arrangement, which could be distinguished by comparing their UV/vis electronic absorption and C-13 NMR spectra. This feature was used to identify the preferred conformation of the oligomer chains in chloroform-cast films by comparing experimental and theoretical UV/vis and C-13 NMR spectra. Moreover, the oligomer chain packing and dynamics in the films were studied by DSC and several solid state NMR techniques, which indicated that the phase behavior of the films may be influenced by the tendency that each oligomeric chain has to adopt a given conformation. (AU)

• Processo FAPESP: 07/08688-0 - Dispositivos eletrônicos e optoeletrônicos poliméricos
• Beneficiário: Roberto Mendonça Faria
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 09/18354-8 - Dinâmica e estrutura de sistemas poliméricos estudados por ressonância magnética nuclear
• Beneficiário: Eduardo Ribeiro de Azevedo
• Modalidade de apoio: Auxílio à Pesquisa - Regular