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

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.creatorBarboza, Bruno Hori [UNESP]-
Autor(es): dc.creatorGomes, Orisson Ponce [UNESP]-
Autor(es): dc.creatorBatagin-Neto, Augusto [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:49:10Z-
Data de disponibilização: dc.date.available2022-02-22T00:49:10Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2020-12-31-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1007/s00894-020-04632-w-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/207080-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/207080-
Descrição: dc.descriptionConjugated 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.-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionDepartment of Physics School of Sciences São Paulo State University (UNESP)-
Descrição: dc.descriptionSchool of Sciences POSMAT São Paulo State University (UNESP)-
Descrição: dc.descriptionCampus of Itapeva São Paulo State University (UNESP)-
Descrição: dc.descriptionDepartment of Physics School of Sciences São Paulo State University (UNESP)-
Descrição: dc.descriptionSchool of Sciences POSMAT São Paulo State University (UNESP)-
Descrição: dc.descriptionCampus of Itapeva São Paulo State University (UNESP)-
Descrição: dc.descriptionFAPESP: 2019/09431-0-
Descrição: dc.descriptionCNPq: 420449/2018-3-
Descrição: dc.descriptionCNPq: 448310/2014-7-
Idioma: dc.languageen-
Relação: dc.relationJournal of Molecular Modeling-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectChemical sensors-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectElectronic structure calculation-
Palavras-chave: dc.subjectFukui indexes-
Palavras-chave: dc.subjectPolythiophene derivatives-
Título: dc.titlePolythiophene derivatives as chemical sensors: a DFT study on the influence of side groups-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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