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Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative

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Abstract

A new series of corannulene derivatives with two mixed π-conjugated bridge have been theoretically designed and investigated by means of density functional theory. It is found that all molecules exhibit large energy gaps. The holes and electrons analysis show that charge transfer from long-chain connected with NH2 to long-chain connected with NO2. The small transition energy brings corannulene derivatives larger first hyperpolarizabilities. Furthermore, the polarization scan of the hyper-Rayleigh scattering (HRS) intensity indicates that all studied compounds belong to dipolar characteristic. The results indicate that employing two mixed π-conjugated bridge can significantly increase the first hyperpolarizability.

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Acknowledgments

We are thankful to the Fujian University of Technology for providing the computing facility.

Funding

The work was supported by the start-up Foundation of Fujian University of Technology (GY-Z13109), Development Foundation of Fujian University of Technology (GY-Z160127), the Education Department of Fujian Province(GY-Z17105, JAT170393), Science and Technology Major Special Project of Fujian Province (2014HZ0005-1), Industrial Technology joint Innovation Project of Fujian Province (2015-779), and Fujian Province Science and Technology Innovation Leaders (GY-Z17142).

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Authors and Affiliations

  1. School of Electronic, Electrical Engineering and Physics, Fujian University of Technology, Fuzhou, 350118, Fujian, People’s Republic of China

    Yao-Dong Song

  2. Fujian Provincial Key Laboratory of Advanced Materials Processing and Application, Fuzhou, China

    Qian-Ting Wang

  3. Fujian Provincial Engineering Research Center of Die & Mold, Fuzhou, China

    Qian-Ting Wang

  4. Mould Technology Development Base of Fujian Province, Fuzhou, China

    Qian-Ting Wang

  5. Fuzhou Innovation Platform for Novel Materials and Mould Technology, Fuzhou, China

    Qian-Ting Wang

  6. Fujian University of Technology, Fuzhou, 350118, Fujian, People’s Republic of China

    Qian-Ting Wang

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  1. Yao-Dong Song
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  2. Qian-Ting Wang
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Yao-Dong Song performed the theoretical calculation and data analysis. Qian-Ting Wang supervised the project.

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Correspondence to Yao-Dong Song or Qian-Ting Wang.

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Song, YD., Wang, QT. Theoretical study of the mixed π-conjugated bridge effect on the nonlinear optical properties of corannulene derivative. J Mol Model 27, 66 (2021). https://doi.org/10.1007/s00894-021-04689-1

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