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Utilization of electron‐deficient thiadiazole derivatives as π-spacer for the red shifting of absorption maxima of diarylamine-fluorene based dyes

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Abstract

This study is carried out to design diarylamine-fluorene dyes by incorporating electron‐deficient thiadiazole derivatives. Quantum chemical calculations are performed to study the geometries, electronic structures and absorption spectra of the dyes. Interaction of dyes with TiO2 cluster is also studied. The effects of the electron‐deficient units on the spectra and electrochemical properties have been investigated. Dyes D1–D4 display remarkably enhanced spectral response in the red portion of the solar spectrum as compared with reference compound D0. The newly designed dyes demonstrate desirable energetic and spectroscopic parameters and may lead to efficient metal‐free organic dye sensitizers for DSSCs.

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Acknowledgments

The authors would like to sincerely appreciate the Deanship of Scientific Research at King Saud University for its funding of this research through the Research Group Project no RGP-VPP-255.

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Authors and Affiliations

  1. Deanship of Scientific Research, College of Engineering, King Saud University, PO Box 800, Riyadh, 11421, Saudi Arabia

    Salah Ud-Din Khan & Usman Ali Rana

  2. Department of Chemistry, University of Sargodha, Sargodha, 40100, Pakistan

    Asif Mahmood

  3. Department of Chemical Engineering, College of Engineering, King Saud University, PO BOX 800, Riyadh, 11421, Saudi Arabia

    Sajjad Haider

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  1. Salah Ud-Din Khan
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  2. Asif Mahmood
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  3. Usman Ali Rana
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Correspondence to Asif Mahmood.

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Khan, S.UD., Mahmood, A., Rana, U.A. et al. Utilization of electron‐deficient thiadiazole derivatives as π-spacer for the red shifting of absorption maxima of diarylamine-fluorene based dyes. Theor Chem Acc 134, 1596 (2015). https://doi.org/10.1007/s00214-014-1596-0

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