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Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups

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Abstract

Conjugated polymers have been considered promising candidates for applications in chemical sensors, mainly due to their high versatility of synthesis, low cost, light weight, and suitable optoelectronic properties. In this context, polythiophene (PT) derivatives have been successfully employed. However, at the same time that the versatility of the synthesis allows the production of varied derivatives, the complexity of interactions with analytes hinders an efficient design of compounds with improved sensing properties. In the present report, electronic structure calculations were employed to identify promising PT derivatives for chemical sensor applications. Structural, optoelectronic, and reactivity properties of a set of branched PT derivatives were evaluated. Adsorption studies considering different gaseous compounds were conducted for selected systems. The results suggest that an appropriate choice of the side groups can lead to derivatives with improved sensorial properties. In particular, PT-CN derivative was identified as the most promising compound for high sensitive chemical sensors towards SO2 and NH3 analytes.

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Funding

This research was supported by the the Brazilian National Council for Scientific and Technological Development (CNPq) (grant numbers 448310/2014-7, 420449/2018-3 and BHB scholarship - PIBIC) and São Paulo Research Foundation (FAPESP) (grant number 2019/09431-0). This research was also supported by resources supplied by the Center for Scientific Computing (NCC/Grid-UNESP) of the São Paulo State University (UNESP).

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  1. Department of Physics, School of Sciences, São Paulo State University (UNESP), Bauru, SP, 17033-360, Brazil

    Bruno Hori Barboza

  2. School of Sciences, POSMAT, São Paulo State University (UNESP), Bauru, SP, 17033-360, Brazil

    Orisson Ponce Gomes

  3. Campus of Itapeva, São Paulo State University (UNESP), Itapeva, SP, 18409-010, Brazil

    Augusto Batagin-Neto

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  1. Bruno Hori Barboza
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Barboza, B.H., Gomes, O.P. & Batagin-Neto, A. Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups. J Mol Model 27, 17 (2021). https://doi.org/10.1007/s00894-020-04632-w

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