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WANG Jian, YING Xiao, LIU Haiyang. Second-Order Nonlinear Optical Properties of 5, 15-Bis(pentafluorophenyl)-10-(2-aminophenyl) Metal Corrole[J]. Journal of South China Normal University (Natural Science Edition), 2020, 52(2): 31-40. DOI: 10.6054/j.jscnun.2020024
Citation: WANG Jian, YING Xiao, LIU Haiyang. Second-Order Nonlinear Optical Properties of 5, 15-Bis(pentafluorophenyl)-10-(2-aminophenyl) Metal Corrole[J]. Journal of South China Normal University (Natural Science Edition), 2020, 52(2): 31-40. DOI: 10.6054/j.jscnun.2020024

Second-Order Nonlinear Optical Properties of 5, 15-Bis(pentafluorophenyl)-10-(2-aminophenyl) Metal Corrole

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  • Received Date: June 23, 2019
  • Available Online: March 21, 2021
  • The geometric and electronic absorption spectra and second-order nonlinear optical (NLO) properties of 5, 15-bis(pentafluorophenyl)-10-(2-aminophenyl) corrole (F10Cor) and metal corrole (Mn, Cu, Ga) complexes have been investigated with density functional theory (DFT) calculations. The second-order NLO coefficients (β0) of corrole complexes were calculated on the CAM-B3LYP/aug-cc-pVDZ level using the sum-over-states (SOS) method. The calculated results showed that the static second-order NLO coefficients β0 for F10Cor and complexes followed an order of F10CorCu(57.75×10-30 esu), F10Cor(37.92×10-30 esu), F10CorMn(27.10×10-30 esu) and F10CorGa(20.00×10-30 esu), the second-order NLO responses of these compounds were mainly contributed by the βy component. The second-order NLO responses of the F10CorCu complex were derived from the β-HOMO-1 to β-LUMO transition, exhibiting intraligand charge transfer (ILCT) transition between 2-aminophenyl and corrole macrocycle. The calculations of the dynamic first hyperpolarizability indicated that F10Cor and all metal complexes have not shown strong dispersion effect under the influence of incident wavelength of 1 907 nm. The dynamic second-order NLO coefficients (β1 907 nm) were about twice as large as static β0 values, following an order of F10CorCu (103.94×10-30 esu), F10Cor (60.60×10-30 esu), F10CorMn(48.75×10-30 esu) and F10CorGa(34.39×10-30 esu).
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