Polypyrrole derivatives for detection of toxic gases: A theoretical study

Detalhes bibliográficos
Autor(a) principal: Coleone, Alex Pifer [UNESP]
Data de Publicação: 2021
Outros Autores: Barboza, Bruno Hori [UNESP], Batagin-Neto, Augusto [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1002/pat.5449
http://hdl.handle.net/11449/229269
Resumo: Polypyrrole (PPy) based compounds have been considered interesting materials for several technological applications, mainly due to their unique optoelectronic properties and high versatility of synthesis. In particular, the sensitivity of their electrical properties to external stimuli defines these polymers as promising candidates for chemical sensor applications. However, the demanding processes involved in the synthesis of 3-4 substituted PPy derivatives hinders the development of optimized systems. In this report, electronic structure calculations were conducted for a set of branched PPy derivatives aiming to identify promising compounds for chemical sensors. The calculations were carried out in the framework of the density functional theory (DFT), by considering oligomeric systems. The influence of the side groups on the local reactivities and adsorption centers of the compounds were evaluated via condensed-to-atoms Fukui indexes and molecular electrostatic potentials. DFT-based adsorption studies and fully atomistic reactive molecular dynamics (FARMD) simulations were conducted for selected systems considering toxic gases as analytes. The results point out PPy, PPy-CCH and PPy-CN as promising candidates for chemical sensor applications, presenting high potential for the detection of Cl2 and SO2. FARMD results indicate that the analysis of local reactivities and electrostatic potentials can be used to identify relevant adsorption centers and possible degradation processes.
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spelling Polypyrrole derivatives for detection of toxic gases: A theoretical studychemical sensorselectronic structure calculationspolypyrrole derivativesreactivitytoxic gases adsorptionPolypyrrole (PPy) based compounds have been considered interesting materials for several technological applications, mainly due to their unique optoelectronic properties and high versatility of synthesis. In particular, the sensitivity of their electrical properties to external stimuli defines these polymers as promising candidates for chemical sensor applications. However, the demanding processes involved in the synthesis of 3-4 substituted PPy derivatives hinders the development of optimized systems. In this report, electronic structure calculations were conducted for a set of branched PPy derivatives aiming to identify promising compounds for chemical sensors. The calculations were carried out in the framework of the density functional theory (DFT), by considering oligomeric systems. The influence of the side groups on the local reactivities and adsorption centers of the compounds were evaluated via condensed-to-atoms Fukui indexes and molecular electrostatic potentials. DFT-based adsorption studies and fully atomistic reactive molecular dynamics (FARMD) simulations were conducted for selected systems considering toxic gases as analytes. The results point out PPy, PPy-CCH and PPy-CN as promising candidates for chemical sensor applications, presenting high potential for the detection of Cl2 and SO2. FARMD results indicate that the analysis of local reactivities and electrostatic potentials can be used to identify relevant adsorption centers and possible degradation processes.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)School of Sciences POSMAT São Paulo State University (UNESP)Campus of Itapeva São Paulo State University (UNESP)School of Sciences POSMAT São Paulo State University (UNESP)Campus of Itapeva São Paulo State University (UNESP)CNPq: 130215/2021-0CNPq: 420449/2018-3CNPq: 443776/2020-2CNPq: 448310/2014-7CAPES: 88887.508044/2020-00Universidade Estadual Paulista (UNESP)Coleone, Alex Pifer [UNESP]Barboza, Bruno Hori [UNESP]Batagin-Neto, Augusto [UNESP]2022-04-29T08:31:30Z2022-04-29T08:31:30Z2021-11-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article4464-4478http://dx.doi.org/10.1002/pat.5449Polymers for Advanced Technologies, v. 32, n. 11, p. 4464-4478, 2021.1099-15811042-7147http://hdl.handle.net/11449/22926910.1002/pat.54492-s2.0-85111877730Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPolymers for Advanced Technologiesinfo:eu-repo/semantics/openAccess2022-04-29T08:31:30Zoai:repositorio.unesp.br:11449/229269Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T15:09:56.915699Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Polypyrrole derivatives for detection of toxic gases: A theoretical study
title Polypyrrole derivatives for detection of toxic gases: A theoretical study
spellingShingle Polypyrrole derivatives for detection of toxic gases: A theoretical study
Coleone, Alex Pifer [UNESP]
chemical sensors
electronic structure calculations
polypyrrole derivatives
reactivity
toxic gases adsorption
title_short Polypyrrole derivatives for detection of toxic gases: A theoretical study
title_full Polypyrrole derivatives for detection of toxic gases: A theoretical study
title_fullStr Polypyrrole derivatives for detection of toxic gases: A theoretical study
title_full_unstemmed Polypyrrole derivatives for detection of toxic gases: A theoretical study
title_sort Polypyrrole derivatives for detection of toxic gases: A theoretical study
author Coleone, Alex Pifer [UNESP]
author_facet Coleone, Alex Pifer [UNESP]
Barboza, Bruno Hori [UNESP]
Batagin-Neto, Augusto [UNESP]
author_role author
author2 Barboza, Bruno Hori [UNESP]
Batagin-Neto, Augusto [UNESP]
author2_role author
author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (UNESP)
dc.contributor.author.fl_str_mv Coleone, Alex Pifer [UNESP]
Barboza, Bruno Hori [UNESP]
Batagin-Neto, Augusto [UNESP]
dc.subject.por.fl_str_mv chemical sensors
electronic structure calculations
polypyrrole derivatives
reactivity
toxic gases adsorption
topic chemical sensors
electronic structure calculations
polypyrrole derivatives
reactivity
toxic gases adsorption
description Polypyrrole (PPy) based compounds have been considered interesting materials for several technological applications, mainly due to their unique optoelectronic properties and high versatility of synthesis. In particular, the sensitivity of their electrical properties to external stimuli defines these polymers as promising candidates for chemical sensor applications. However, the demanding processes involved in the synthesis of 3-4 substituted PPy derivatives hinders the development of optimized systems. In this report, electronic structure calculations were conducted for a set of branched PPy derivatives aiming to identify promising compounds for chemical sensors. The calculations were carried out in the framework of the density functional theory (DFT), by considering oligomeric systems. The influence of the side groups on the local reactivities and adsorption centers of the compounds were evaluated via condensed-to-atoms Fukui indexes and molecular electrostatic potentials. DFT-based adsorption studies and fully atomistic reactive molecular dynamics (FARMD) simulations were conducted for selected systems considering toxic gases as analytes. The results point out PPy, PPy-CCH and PPy-CN as promising candidates for chemical sensor applications, presenting high potential for the detection of Cl2 and SO2. FARMD results indicate that the analysis of local reactivities and electrostatic potentials can be used to identify relevant adsorption centers and possible degradation processes.
publishDate 2021
dc.date.none.fl_str_mv 2021-11-01
2022-04-29T08:31:30Z
2022-04-29T08:31:30Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1002/pat.5449
Polymers for Advanced Technologies, v. 32, n. 11, p. 4464-4478, 2021.
1099-1581
1042-7147
http://hdl.handle.net/11449/229269
10.1002/pat.5449
2-s2.0-85111877730
url http://dx.doi.org/10.1002/pat.5449
http://hdl.handle.net/11449/229269
identifier_str_mv Polymers for Advanced Technologies, v. 32, n. 11, p. 4464-4478, 2021.
1099-1581
1042-7147
10.1002/pat.5449
2-s2.0-85111877730
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Polymers for Advanced Technologies
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 4464-4478
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
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