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Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene

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Abstract

We investigate the molecular structure, vibrational and electronic absorption spectra, and electronic hyperpolarizabilities of trans and cis isomers of 4-hydroxyazobenzene (HOAB) via density functional theory. Results show that the azo dye exhibits a high third-order nonlinear optical response and good optical transparency. Both the basis set and the functional are important influences on the results obtained when calculating the absorption spectrum and NLO response. We also study the effect of the solvent on the electronic absorption spectrum to assess the ability of the functional to reproduce the experimental spectrum in combination with a suitable solvent model. Our calculations show that the SMD model of Truhlar et al. handles the electrostatic and the non-electrostatic effects of hydrogen-bonding solvents on the absorption spectrum better than the traditional polarizable continuum model does. In addition, our results indicate that the dye trans-HOAB exhibits a high second hyperpolarizability and excellent optical transparency. Also, although the second hyperpolarizability of cis-HOAB is much lower than that of trans-HOAB, it is non-negligible when calculating the optical nonlinearity of HOAB under an optical pump. We also examine the effect of frequency dispersion on second harmonic generation. This study provides the basis for further research on the spectroscopic and nonlinear optical properties of novel azo dyes and other π-conjugated compounds.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (grant no. 11504418), the Natural Science Foundation of Jiangsu Province (grant nos. 16KJB460022, BK20140197), and the Fundamental Research Funds for the Central Universities of China (grant nos. 2015XKMS070, 2015XKMS075). We are grateful to the Advanced Analysis and Computation Center of China University of Mining and Technology for awarding us the CPU hours needed to accomplish this work.

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Authors and Affiliations

  1. School of Physics, China University of Mining and Technology, Xuzhou, P.R. China

    Hai-Peng Li, Ze-Tong Bi, Wen-Yue Fu, Run-Feng Xu, Yi Zhang, Xiao-Peng Shen, Ming-Xue Li, Gang Tang & Kui Han

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  1. Hai-Peng Li
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  2. Ze-Tong Bi
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  8. Gang Tang
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Correspondence to Hai-Peng Li or Kui Han.

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Li, HP., Bi, ZT., Fu, WY. et al. Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene. J Mol Model 23, 79 (2017). https://doi.org/10.1007/s00894-017-3267-2

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