Polyaniline-based gas sensors: DFT study on the effect of side groups
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.comptc.2021.113526 http://hdl.handle.net/11449/229984 |
Resumo: | Polyaniline (PANI) derivatives are promising compounds for chemical sensor applications due to their low relative cost and high versatility of synthesis. However, at the same time that the great chemical versatility of these compounds allows the design of a number of derivatives, it is difficult to identify optimized materials only via trial and error. Here we present a theoretical study on the opto-electronic responses of PANI derivatives in relation to a series of gaseous compounds. Distinct branched PANI-based compounds were designed considering specific side groups, rationalized by Hammett indexes, and investigated via density functional theory (DFT). The results indicate that the presence of side groups can modulate the local reactivity and electronic properties of the compounds, tuning their capability to detect chemical species. In particular, higher reactivity on accessible side groups are obtained for the derivatives PANI-CCH, PANI-CN and PANI-NO2, facilitating their interaction with analytes. |
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Repositório Institucional da UNESP |
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Polyaniline-based gas sensors: DFT study on the effect of side groupsElectronic structure calculationsGas sensorsPolyaniline derivativesPolyaniline (PANI) derivatives are promising compounds for chemical sensor applications due to their low relative cost and high versatility of synthesis. However, at the same time that the great chemical versatility of these compounds allows the design of a number of derivatives, it is difficult to identify optimized materials only via trial and error. Here we present a theoretical study on the opto-electronic responses of PANI derivatives in relation to a series of gaseous compounds. Distinct branched PANI-based compounds were designed considering specific side groups, rationalized by Hammett indexes, and investigated via density functional theory (DFT). The results indicate that the presence of side groups can modulate the local reactivity and electronic properties of the compounds, tuning their capability to detect chemical species. In particular, higher reactivity on accessible side groups are obtained for the derivatives PANI-CCH, PANI-CN and PANI-NO2, facilitating their interaction with analytes.Universidade Estadual PaulistaConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)São Paulo State University (UNESP) Campus of ItapevaSão Paulo State University (UNESP) School of Sciences POSMATSão Paulo State University (UNESP) Campus of ItapevaSão Paulo State University (UNESP) School of Sciences POSMATCNPq: 420449/2018-3Universidade Estadual Paulista (UNESP)Oliveira, Gabriel P. [UNESP]Barboza, Bruno H. [UNESP]Batagin-Neto, Augusto [UNESP]2022-04-29T08:36:54Z2022-04-29T08:36:54Z2022-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.comptc.2021.113526Computational and Theoretical Chemistry, v. 1207.2210-271Xhttp://hdl.handle.net/11449/22998410.1016/j.comptc.2021.1135262-s2.0-85120346344Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational and Theoretical Chemistryinfo:eu-repo/semantics/openAccess2022-04-29T08:36:54Zoai:repositorio.unesp.br:11449/229984Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T23:01:28.078666Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Polyaniline-based gas sensors: DFT study on the effect of side groups |
title |
Polyaniline-based gas sensors: DFT study on the effect of side groups |
spellingShingle |
Polyaniline-based gas sensors: DFT study on the effect of side groups Oliveira, Gabriel P. [UNESP] Electronic structure calculations Gas sensors Polyaniline derivatives |
title_short |
Polyaniline-based gas sensors: DFT study on the effect of side groups |
title_full |
Polyaniline-based gas sensors: DFT study on the effect of side groups |
title_fullStr |
Polyaniline-based gas sensors: DFT study on the effect of side groups |
title_full_unstemmed |
Polyaniline-based gas sensors: DFT study on the effect of side groups |
title_sort |
Polyaniline-based gas sensors: DFT study on the effect of side groups |
author |
Oliveira, Gabriel P. [UNESP] |
author_facet |
Oliveira, Gabriel P. [UNESP] Barboza, Bruno H. [UNESP] Batagin-Neto, Augusto [UNESP] |
author_role |
author |
author2 |
Barboza, Bruno H. [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 |
Oliveira, Gabriel P. [UNESP] Barboza, Bruno H. [UNESP] Batagin-Neto, Augusto [UNESP] |
dc.subject.por.fl_str_mv |
Electronic structure calculations Gas sensors Polyaniline derivatives |
topic |
Electronic structure calculations Gas sensors Polyaniline derivatives |
description |
Polyaniline (PANI) derivatives are promising compounds for chemical sensor applications due to their low relative cost and high versatility of synthesis. However, at the same time that the great chemical versatility of these compounds allows the design of a number of derivatives, it is difficult to identify optimized materials only via trial and error. Here we present a theoretical study on the opto-electronic responses of PANI derivatives in relation to a series of gaseous compounds. Distinct branched PANI-based compounds were designed considering specific side groups, rationalized by Hammett indexes, and investigated via density functional theory (DFT). The results indicate that the presence of side groups can modulate the local reactivity and electronic properties of the compounds, tuning their capability to detect chemical species. In particular, higher reactivity on accessible side groups are obtained for the derivatives PANI-CCH, PANI-CN and PANI-NO2, facilitating their interaction with analytes. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-04-29T08:36:54Z 2022-04-29T08:36:54Z 2022-01-01 |
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/10.1016/j.comptc.2021.113526 Computational and Theoretical Chemistry, v. 1207. 2210-271X http://hdl.handle.net/11449/229984 10.1016/j.comptc.2021.113526 2-s2.0-85120346344 |
url |
http://dx.doi.org/10.1016/j.comptc.2021.113526 http://hdl.handle.net/11449/229984 |
identifier_str_mv |
Computational and Theoretical Chemistry, v. 1207. 2210-271X 10.1016/j.comptc.2021.113526 2-s2.0-85120346344 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Computational and Theoretical Chemistry |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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 |
|
_version_ |
1808129483080728576 |