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Theoretical and experimental studies of aryl-bithiophene based push-pull pi-conjugated heterocyclic systems bearing cyanoacetic or rhodanine-3-acetic acid acceptors for SHG nonlinear optical applications

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Resumo:A series of push-pull aryl-bithiophene based systems 2-3 were designed and synthesized in order to understand how structural modifications influence the electronic, linear and nonlinear optical properties. The push-pull conjugated chromophores 2-3 bear a bithiophene spacer conjugated with a phenyl ring functionalized with N,N-dialkylamino electron-donor groups together with cyanoacetic or rhodanine-3-acetic acid acceptor groups. Theoretical (DFT calculations) and experimental studies were carried out to obtain information on conformation, electronic structure, electron distribution, dipolar moment, and molecular nonlinearity response of the push-pull bithiophene derivatives. This multidisciplinary study revealed that chromophore 2e exhibits the highest value for hyperpolarizability beta (10440 × 10-30 esu) due to the strong electron donating ability of the N,N-diethylamino group, and the ethyne linker that not only lengthens the pi- conjugation path but also grants less distortion to the system.
Autores principais:Fernandes, Sara Sofia Marques
Outros Autores:Herbivo, Cyril; Sousa, João Aires de; Comel, Alain; Belsley, M.; Raposo, M. Manuela M.
Assunto:Synthesis Arylbithiophene Cyanoacetic acid Rhodanine-3-acetic acid Density functional theory (DFT) Nonlinear optics (NLO) Second harmonic generation (SHG) Optoelectronics DSSCs UV-visible spectroscopy Nonlinear optics
Ano:2018
País:Portugal
Tipo de documento:artigo
Tipo de acesso:acesso aberto
Instituição associada:Universidade do Minho
Idioma:inglês
Origem:RepositóriUM - Universidade do Minho

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