Optical and structural properties of cyanine dyes via electronic structure calculations

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (Unesp)-
Autor(es): dc.creatorGalindo, L. A. [UNESP]-
Autor(es): dc.creatorGomes, O. P. [UNESP]-
Autor(es): dc.creatorGraeff, C. F.O. [UNESP]-
Autor(es): dc.creatorBatagin-Neto, A. [UNESP]-
Data de aceite: dc.date.accessioned2022-02-22T00:50:13Z-
Data de disponibilização: dc.date.available2022-02-22T00:50:13Z-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-06-25-
Data de envio: dc.date.issued2021-05-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.comptc.2021.113197-
Fonte completa do material: dc.identifierhttp://hdl.handle.net/11449/207428-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/207428-
Descrição: dc.descriptionCyanine dyes are interesting compounds for diverse technological applications mainly because of their unique optoelectronic properties. Despite their interesting features, in general, structural and optical properties of these materials are not well described by electronic structure calculations. In this report distinct approaches and methods were used to evaluate structural and optical properties of a series of cyanine dyes to identify suitable methodologies. The results suggest that polymethine dyes can be properly modeled as cationic structures and non-conventional AM1/CIS and PM3/CIS approaches can describe the major optical features of these compounds, due a better description of the electron density on the carbon chains. Our data indicate very suitable and inexpensive approaches to investigate new cyanine dyes.-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionSão Paulo State University (UNESP) School of Sciences 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 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.descriptionCNPq: 420449/2018-3-
Descrição: dc.descriptionCNPq: 448310/2014-7-
Idioma: dc.languageen-
Relação: dc.relationComputational and Theoretical Chemistry-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectAbsorption spectra-
Palavras-chave: dc.subjectDensity functional theory-
Palavras-chave: dc.subjectDyes-
Palavras-chave: dc.subjectSemi-empirical methods-
Título: dc.titleOptical and structural properties of cyanine dyes via electronic structure calculations-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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