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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Prediction of Second-Order Nonlinear Optical Properties of D--A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities

Texto completo
Autor(es):
Khan, Muhammad Usman [1] ; Ibrahim, Muhammad [1] ; Khalid, Muhammad [2] ; Carmo Braga, Ataualpa Albert [3] ; Ahmed, Sarfraz [2] ; Sultan, Ayesha [4]
Número total de Autores: 6
Afiliação do(s) autor(es):
[1] Govt Coll Univ, Dept Appl Chem, Faisalabad 38000 - Pakistan
[2] Khwaja Fareed Univ Engn & Informat Technol, Dept Chem, Rahim Yar Khan 64200 - Pakistan
[3] Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Ave Prof Lineu Prestes 748, BR-05508000 Sao Paulo - Brazil
[4] Univ Educ Lahore, Dept Chem, Faisalabad Campus, Faisalabad 38000 - Pakistan
Número total de Afiliações: 4
Tipo de documento: Artigo Científico
Fonte: JOURNAL OF CLUSTER SCIENCE; v. 30, n. 2, p. 415-430, MAR 2019.
Citações Web of Science: 8
Resumo

Herein, first attempt has been made to utilize fluorene-based dye-sensitized solar cell (DSSCs) dye JK-201 as potential nonlinear optical (NLO) material and for the theoretical designing of novel NLO chromophores JK-D1-JK-D12. DFT/TDDFT calculations were performed to compute the effect of -linkers and acceptors-steered modulation on electronic, photophysical and NLO properties of JK-201 and JK-D1-JK-D12. Results illustrate that computed (max) (484.74nm) and experimentally calculated (max) (481nm) of JK-201 was found in good agreement. Maximum red shifted absorption spectrum was observed in JK-D12 with 599.38nm. JK-D1-JK-D12 showed narrow energy gap and broader absorption spectrum as compared to JK-201. NBO analysis confirmed the formation of charge separation state due to robust range of electrons/charge transfer from donor to acceptor via -bridge. Giant NLO response was observed in all compounds. Particularly, JK-D12 displayed surprisingly large <> and (tot) computed 1376.74 (a.u.) and 405,731.84 (a.u.) respectively. Although literature is flooded with D--A compounds investigated for their DSSCs properties, but research reports on their NLO properties and utilization as NLO materials are completely deserted. Our research will open new horizons to explore DSSCs materials for NLO applications. This theoretical framework also exposed that fluorene-substituted chromophores are excellent NLO candidates for modern hi-tech applications. {[}GRAPHICS] . (AU)

Processo FAPESP: 15/01491-3 - Estudo teórico das reações de acoplamento-cruzado: catálise homogênea e heterogênea
Beneficiário:Ataualpa Albert Carmo Braga
Linha de fomento: Auxílio à Pesquisa - Regular
Processo FAPESP: 11/07895-8 - Estudo teórico das reações de Heck-Matsuda
Beneficiário:Ataualpa Albert Carmo Braga
Linha de fomento: Bolsas no Brasil - Pós-Doutorado
Processo FAPESP: 14/25770-6 - Novas fronteiras em reações de acoplamento cruzado mediadas por paládio: associando catálise enantiosseletiva, ativações C-H, novos materiais e reações em fluxo visando alta eficiência e sustentabilidade em processos sintéticos
Beneficiário:Carlos Roque Duarte Correia
Linha de fomento: Auxílio à Pesquisa - Temático