Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups
| Autor: | Augusto Batagin-Neto, Bruno Hori Barboza, Orisson Ponce Gomes |
|---|---|
| Přispěvatelé: | Universidade Estadual Paulista (Unesp) |
| Rok vydání: | 2020 |
| Předmět: |
Analyte
Materials science Polymers Electronic structure calculation Context (language use) Thiophenes Conjugated system 010402 general chemistry 01 natural sciences Catalysis Inorganic Chemistry chemistry.chemical_compound Fukui indexes Adsorption Computational Chemistry 0103 physical sciences Reactivity (chemistry) Physical and Theoretical Chemistry chemistry.chemical_classification 010304 chemical physics Molecular Structure Organic Chemistry Polymer Combinatorial chemistry Polythiophene derivatives 0104 chemical sciences Computer Science Applications Computational Theory and Mathematics chemistry Chemical sensors Density functional theory Polythiophene |
| Zdroj: | Scopus Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP |
| ISSN: | 0948-5023 |
| Popis: | Made available in DSpace on 2021-06-25T10:48:38Z (GMT). No. of bitstreams: 0 Previous issue date: 2021-01-01 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) 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. Department of Physics School of Sciences São Paulo State University (UNESP) School of Sciences POSMAT São Paulo State University (UNESP) Campus of Itapeva São Paulo State University (UNESP) Department of Physics School of Sciences São Paulo State University (UNESP) School of Sciences POSMAT São Paulo State University (UNESP) Campus of Itapeva São Paulo State University (UNESP) FAPESP: 2019/09431-0 CNPq: 420449/2018-3 CNPq: 448310/2014-7 |
| Databáze: | OpenAIRE |
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