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Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation

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Abstract

More and more scientists are paying attention to Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane (hereafter system 1) due to interesting structure and unique property. The question of how to design high-performance nonlinear optical (NLO) materials based on system 1 is studied. In this work, by means of ab initio calculations, a new series of system 1 derivatives with an extended π conjugation have been theoretically designed by introducing –(CH=CH)n–NO2 or –(CH=CH)n–NH2 (n = 1–4, 8, 12) chain into system 1. The results indicate that introducing –(CH=CH)n–NO2 or –(CH=CH)n–NH2 chain leads to small transition energy, which can bring a significant enhancement of the first hyperpolarizability. It is expected that these novel systems exhibit the large first hyperpolarizabilities up to 4.17 × 104 au. Moreover, the effect of different substitutions on the NLO responses is investigated. With increasing the first hyperpolarizability, the –(CH=CH)n–NH2 chain has an advantage over the –(CH=CH)n–NO2 chain. It is hoped that this work can provide theoretical help for the design of new nonlinear optical materials.

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Acknowledgements

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. College of Materials Science and Engineering, Fujian University of Technology, Fuzhou, 350118, Fujian, People’s Republic of China

    Jian-Jie Wang & Qian-Ting Wang

  2. College of Mathematics and Physics, Fujian University of Technology, Fuzhou, 350118, Fujian, People’s Republic of China

    Yao-Dong Song

  3. Fujian Provincial Key Laboratory of Advanced Materials Processing and Application, Fujian University of Technology, Fuzhou, 350118, Fujian, People’s Republic of China

    Jian-Jie Wang & Qian-Ting Wang

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  1. Jian-Jie Wang
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Wang, JJ., Song, YD. & Wang, QT. Theoretical study of electronic and nonlinear optical properties of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane derivative with an extended π conjugation. Theor Chem Acc 139, 4 (2020). https://doi.org/10.1007/s00214-019-2517-z

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