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

WANG Jian; YING Xiao; LIU Haiyang

doi:10.6054/j.jscnun.2020024

Journal of South China Normal University (Natural Science Edition) > 2020 > 52(2): 31-40. > DOI: 10.6054/j.jscnun.2020024

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

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

1.
Department of Applied Physics, South China University of Technology, Guangzhou 510641, China
2.
Department of Chemistry, South China University of Technology//The Guangdong Provincial Key Laboratory of Fuel Cell Technology, Guangzhou 510641, China

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Received Date: June 23, 2019
Available Online: March 21, 2021

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Abstract

Abstract

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 β_y 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 (β_{1 907 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).
- metal corrole,
- density functional theory,
- sum-over-states,
- second-order nonlinear optical properties

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

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