Reactivity of eumelanin building blocks: A DFT study of monomers and dimers

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.creatorAlves, Gabriel G.B. [UNESP]-
Autor(es): dc.creatorLavarda, Francisco C. [UNESP]-
Autor(es): dc.creatorGraeff, Carlos F.O. [UNESP]-
Autor(es): dc.creatorBatagin-Neto, Augusto [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:30:04Z-
Data de disponibilização: dc.date.available2022-02-22T00:30:04Z-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-12-11-
Data de envio: dc.date.issued2020-07-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.jmgm.2020.107609-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/200284-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/200284-
Descrição: dc.descriptionMelanins are natural pigments with important biological properties and have been considered promising materials for several bio-electronic applications. In spite of it, until now there is no satisfactory understanding of the macromolecular structure of these compounds. In this work, we have employed electronic structure calculations to evaluate the local reactivity on monomeric building blocks of eumelanin and on a varied combination of these units (dimers). The reactivity studies were accomplished by Condensed-to-Atoms Fukui Indexes in a DFT approach. The results have evidenced a dominance order in the reactivity of the building units that guides the polymerization process of melanin. In addition, from the differences of the local reactivities it was possible to better understand the reactions that can take place during eumelanin synthesis and estimate how they could be influenced by experimental conditions.-
Descrição: dc.descriptionUniversidade Estadual Paulista-
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.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionSão Paulo State University (UNESP) School of Sciences Postgraduate Program in Materials Science and Technology (POSMAT)-
Descrição: dc.descriptionSão Paulo State University (UNESP) School of Sciences Department of Physics-
Descrição: dc.descriptionSão Paulo State University (UNESP), Campus of Itapeva-
Descrição: dc.descriptionSão Paulo State University (UNESP) School of Sciences Postgraduate Program in Materials Science and Technology (POSMAT)-
Descrição: dc.descriptionSão Paulo State University (UNESP) School of Sciences Department of Physics-
Descrição: dc.descriptionSão Paulo State University (UNESP), Campus of Itapeva-
Descrição: dc.descriptionFAPESP: 2012/03116-7-
Descrição: dc.descriptionFAPESP: 2013/07296-2-
Descrição: dc.descriptionCNPq: 420449/2018-3-
Descrição: dc.descriptionCNPq: 448310/2014-7-
Descrição: dc.descriptionCAPES: 88882.330142/2019–01-
Idioma: dc.languageen-
Relação: dc.relationJournal of Molecular Graphics and Modelling-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectElectronic structure calculation-
Palavras-chave: dc.subjectFukui indexes-
Palavras-chave: dc.subjectMelanin-
Palavras-chave: dc.subjectReactivity-
Título: dc.titleReactivity of eumelanin building blocks: A DFT study of monomers and dimers-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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