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Enhanced nonlinear optical properties of porphyrin with an extended π-conjugated bridge

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Abstract

In this work, a series of molecules with an extended π-conjugated bridge have been theoretically designed based on porphyrin, where -(CH=CH)n- (n = 1–4, 8, 12) chain is served as an extended π-conjugated bridge. It is found that all molecules exhibit large energy gaps in the range of 3.484–4.151 eV for porphyrin-(CH=CH)n-NH2, and 3.624–4.250 for porphyrin-(CH=CH)n-NO2. The maximum absorption wavelengths of all molecules show a red shift trend with increasing -(CH=CH)n- length, which leads to small transition energy. It is observed that long chain brings these molecules the large first hyperpolarizability, which are 1.04 × 105 au for porphyrin-(CH=CH)12-NH2, 1.26×105 au for porphyrin-(CH=CH)12-NO2. Moreover, compared with -(CH=CH)n-NH2 with the same chain length, -(CH=CH)n-NO2 chain can achieve larger nonlinear optical response. It is hoped that the research in this paper can provide a new strategy for the experimental design of nonlinear optical materials.

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

    Yao-Dong Song

  2. Fujian Provincial Key Laboratory of Advanced Materials Processing and Application, Fujian University of Technology, Fuzhou, Fujian, 350118, 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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Correspondence to Yao-Dong Song or Qian-Ting Wang.

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Song, YD., Wang, QT. Enhanced nonlinear optical properties of porphyrin with an extended π-conjugated bridge. Struct Chem 30, 1211–1219 (2019). https://doi.org/10.1007/s11224-018-1261-7

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  • DOI: https://doi.org/10.1007/s11224-018-1261-7

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