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The tunability of the electronic structures for poly(carbosilylsilanes): a theoretical study

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Abstract

To tune purposefully the electronic structures of poly(carbosilylsilanes), a theory study has been investigated using the density functional theory combined with AM1 method. Attentions were paid to the dependence of molecular geometries and absorption spectra on the backbone conformation and the various substituting groups. The strong electronegative substituents can more effectively tune the geometries and spectra of the polysilanes than the alkyl ones. Their main-chain substitutions can induce the great red-shift of the absorption spectra, and the side-chain substitutions can induce the blue-shift. The length of methylene chain in the carbosilyl groups exerts the small effect on the absorption spectra, but with the lengthening of side chain, poly(carbosilylsilanes) have a preference for the all-trans conformation with the loose helix backbone. Different from the alkyl side chain in poly(alkylsilanes), the lengthening of carbosilyl chain leads to the decrease of the positive charges of silicon backbone.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Nos. 20574043, 20874057 and 20873074), the Key Natural Science Foundation of Shandong Province of China (Nos. Z2007B02 and Q2008B07) and 973 project of the Ministry of Science and Technology of China (No. 2009CB930103).

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Correspondence to Shengyu Feng.

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Ding, Y., Feng, S., Sun, X. et al. The tunability of the electronic structures for poly(carbosilylsilanes): a theoretical study. Struct Chem 21, 583–592 (2010). https://doi.org/10.1007/s11224-010-9586-x

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Keywords

  • Poly(carbosilylsilanes)
  • Conformation
  • Substituent effect
  • Spectral properties
  • DFT