Optical and structural properties of cyanine dyes via electronic structure calculations
Autor(a) principal: | |
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Data de Publicação: | 2021 |
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.2021.113197 http://hdl.handle.net/11449/207428 |
Resumo: | Cyanine 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. |
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Repositório Institucional da UNESP |
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Optical and structural properties of cyanine dyes via electronic structure calculationsAbsorption spectraDensity functional theoryDyesSemi-empirical methodsCyanine 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.Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)São Paulo State University (UNESP) School of Sciences POSMATSão Paulo State University (UNESP) School of Sciences Department of PhysicsSão Paulo State University (UNESP), Campus of ItapevaSão Paulo State University (UNESP) School of Sciences POSMATSão Paulo State University (UNESP) School of Sciences Department of PhysicsSão Paulo State University (UNESP), Campus of ItapevaCNPq: 420449/2018-3CNPq: 448310/2014-7Universidade Estadual Paulista (Unesp)Galindo, L. A. [UNESP]Gomes, O. P. [UNESP]Graeff, C. F.O. [UNESP]Batagin-Neto, A. [UNESP]2021-06-25T10:55:02Z2021-06-25T10:55:02Z2021-05-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1016/j.comptc.2021.113197Computational and Theoretical Chemistry, v. 1199.2210-271Xhttp://hdl.handle.net/11449/20742810.1016/j.comptc.2021.1131972-s2.0-85102367638Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational and Theoretical Chemistryinfo:eu-repo/semantics/openAccess2021-10-23T17:09:49Zoai:repositorio.unesp.br:11449/207428Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462021-10-23T17:09:49Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Optical and structural properties of cyanine dyes via electronic structure calculations |
title |
Optical and structural properties of cyanine dyes via electronic structure calculations |
spellingShingle |
Optical and structural properties of cyanine dyes via electronic structure calculations Galindo, L. A. [UNESP] Absorption spectra Density functional theory Dyes Semi-empirical methods |
title_short |
Optical and structural properties of cyanine dyes via electronic structure calculations |
title_full |
Optical and structural properties of cyanine dyes via electronic structure calculations |
title_fullStr |
Optical and structural properties of cyanine dyes via electronic structure calculations |
title_full_unstemmed |
Optical and structural properties of cyanine dyes via electronic structure calculations |
title_sort |
Optical and structural properties of cyanine dyes via electronic structure calculations |
author |
Galindo, L. A. [UNESP] |
author_facet |
Galindo, L. A. [UNESP] Gomes, O. P. [UNESP] Graeff, C. F.O. [UNESP] Batagin-Neto, A. [UNESP] |
author_role |
author |
author2 |
Gomes, O. P. [UNESP] Graeff, C. F.O. [UNESP] Batagin-Neto, A. [UNESP] |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Galindo, L. A. [UNESP] Gomes, O. P. [UNESP] Graeff, C. F.O. [UNESP] Batagin-Neto, A. [UNESP] |
dc.subject.por.fl_str_mv |
Absorption spectra Density functional theory Dyes Semi-empirical methods |
topic |
Absorption spectra Density functional theory Dyes Semi-empirical methods |
description |
Cyanine 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. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-06-25T10:55:02Z 2021-06-25T10:55:02Z 2021-05-01 |
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.2021.113197 Computational and Theoretical Chemistry, v. 1199. 2210-271X http://hdl.handle.net/11449/207428 10.1016/j.comptc.2021.113197 2-s2.0-85102367638 |
url |
http://dx.doi.org/10.1016/j.comptc.2021.113197 http://hdl.handle.net/11449/207428 |
identifier_str_mv |
Computational and Theoretical Chemistry, v. 1199. 2210-271X 10.1016/j.comptc.2021.113197 2-s2.0-85102367638 |
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_ |
1799964817452171264 |