Polyaniline-based gas sensors: DFT study on the effect of side groups

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dc.contributor.authorOliveira, Gabriel P. [UNESP]
dc.contributor.authorBarboza, Bruno H. [UNESP]
dc.contributor.authorBatagin-Neto, Augusto [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.date.accessioned2022-04-29T08:36:54Z
dc.date.available2022-04-29T08:36:54Z
dc.date.issued2022-01-01
dc.description.abstractPolyaniline (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.en
dc.description.affiliationSão Paulo State University (UNESP) Campus of Itapeva
dc.description.affiliationSão Paulo State University (UNESP) School of Sciences POSMAT
dc.description.affiliationUnespSão Paulo State University (UNESP) Campus of Itapeva
dc.description.affiliationUnespSão Paulo State University (UNESP) School of Sciences POSMAT
dc.description.sponsorshipUniversidade Estadual Paulista
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipIdCNPq: 420449/2018-3
dc.identifierhttp://dx.doi.org/10.1016/j.comptc.2021.113526
dc.identifier.citationComputational and Theoretical Chemistry, v. 1207.
dc.identifier.doi10.1016/j.comptc.2021.113526
dc.identifier.issn2210-271X
dc.identifier.scopus2-s2.0-85120346344
dc.identifier.urihttp://hdl.handle.net/11449/229984
dc.language.isoeng
dc.relation.ispartofComputational and Theoretical Chemistry
dc.sourceScopus
dc.subjectElectronic structure calculations
dc.subjectGas sensors
dc.subjectPolyaniline derivatives
dc.titlePolyaniline-based gas sensors: DFT study on the effect of side groupsen
dc.typeArtigo

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Artigos - Engenharia Industrial Madeireira - Itapeva