Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals

UV–vis optical absorption measurements of the ethanol solvated quercetin molecule and the dihydrate triclinic quercetin crystal were performed, as well as the electronic structure of the ethanol solvated quercetin molecule and the properties of anhydrous and mono(di)hydrated quercetin crystals emplo...

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Autores:
de Paula V.F., Jr
Guedes M.I.F.
van Tilburg M.F
Vieira I.G.P.
Silva J.B.
dos Santos R.C.R.
Echeverry J.P.
Costa G
Silva B.P
Maia F.F., Jr.
Caetano E.W.S.
Freire V.N.
Tipo de recurso:
Article of investigation
Fecha de publicación:
2022
Institución:
Universidad de Ibagué
Repositorio:
Repositorio Universidad de Ibagué
Idioma:
eng
OAI Identifier:
oai:repositorio.unibague.edu.co:20.500.12313/5499
Acceso en línea:
https://hdl.handle.net/20.500.12313/5499
Palabra clave:
Mediciones de absorción optica
Cálculos DFT optoelectrónicos
Quercetina disuelta en etanol
Cristales de quercetina
Cristales moleculares hidratados
Cálculos de DFT
Propiedades estructurales
Propiedades optoelectrónicas
Estabilidad relativa
DFT calculations
Ethanol solvated quercetin
Hydrated molecular crystals
Optoelectronic properties
Quercetin crystals
Relative stability
Structural properties
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openAccess
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http://purl.org/coar/access_right/c_abf2
id UNIBAGUE2_f37652469d62afd1faf5eea7be954bac
oai_identifier_str oai:repositorio.unibague.edu.co:20.500.12313/5499
network_acronym_str UNIBAGUE2
network_name_str Repositorio Universidad de Ibagué
repository_id_str
dc.title.eng.fl_str_mv Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals
title Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals
spellingShingle Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals
Mediciones de absorción optica
Cálculos DFT optoelectrónicos
Quercetina disuelta en etanol
Cristales de quercetina
Cristales moleculares hidratados
Cálculos de DFT
Propiedades estructurales
Propiedades optoelectrónicas
Estabilidad relativa
DFT calculations
Ethanol solvated quercetin
Hydrated molecular crystals
Optoelectronic properties
Quercetin crystals
Relative stability
Structural properties
title_short Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals
title_full Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals
title_fullStr Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals
title_full_unstemmed Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals
title_sort Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals
dc.creator.fl_str_mv de Paula V.F., Jr
Guedes M.I.F.
van Tilburg M.F
Vieira I.G.P.
Silva J.B.
dos Santos R.C.R.
Echeverry J.P.
Costa G
Silva B.P
Maia F.F., Jr.
Caetano E.W.S.
Freire V.N.
dc.contributor.author.none.fl_str_mv de Paula V.F., Jr
Guedes M.I.F.
van Tilburg M.F
Vieira I.G.P.
Silva J.B.
dos Santos R.C.R.
Echeverry J.P.
Costa G
Silva B.P
Maia F.F., Jr.
Caetano E.W.S.
Freire V.N.
dc.subject.armarc.none.fl_str_mv Mediciones de absorción optica
Cálculos DFT optoelectrónicos
Quercetina disuelta en etanol
Cristales de quercetina
Cristales moleculares hidratados
Cálculos de DFT
Propiedades estructurales
Propiedades optoelectrónicas
Estabilidad relativa
topic Mediciones de absorción optica
Cálculos DFT optoelectrónicos
Quercetina disuelta en etanol
Cristales de quercetina
Cristales moleculares hidratados
Cálculos de DFT
Propiedades estructurales
Propiedades optoelectrónicas
Estabilidad relativa
DFT calculations
Ethanol solvated quercetin
Hydrated molecular crystals
Optoelectronic properties
Quercetin crystals
Relative stability
Structural properties
dc.subject.proposal.eng.fl_str_mv DFT calculations
Ethanol solvated quercetin
Hydrated molecular crystals
Optoelectronic properties
Quercetin crystals
Relative stability
Structural properties
description UV–vis optical absorption measurements of the ethanol solvated quercetin molecule and the dihydrate triclinic quercetin crystal were performed, as well as the electronic structure of the ethanol solvated quercetin molecule and the properties of anhydrous and mono(di)hydrated quercetin crystals employing Density Functional Theory (DFT) calculations with a dispersion correction scheme. Unit cell geometry optimization of the anhydrous crystal has elucidated the structure of the anhydrous quercetin crystal (space group P21/a, monoclinic). Anhydrous quercetin exhibits a direct bandgap of 2.17 ​eV with large valence band dispersion, suggesting a semiconductor behavior for hole transport. Monohydrate quercetin has an indirect gap of 1.84 ​eV, while the solid dihydrate form has a Kohn-Sham indirect electronic bandgap of 2.00 ​eV, smaller than the experimental optical absorption bandgap of 2.40 ​eV. Applying the Δ-sol gap correction scheme, the bandgaps increase by about 1 ​eV. There is a significant optical anisotropy for all quercetin systems in the solid state, especially for the anhydrous form. © 2022 Elsevier Inc.
publishDate 2022
dc.date.issued.none.fl_str_mv 2022-08
dc.date.accessioned.none.fl_str_mv 2025-08-20T16:45:54Z
dc.date.available.none.fl_str_mv 2025-08-20T16:45:54Z
dc.type.none.fl_str_mv Artículo de revista
dc.type.coar.none.fl_str_mv http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.coarversion.none.fl_str_mv http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.content.none.fl_str_mv Text
dc.type.driver.none.fl_str_mv info:eu-repo/semantics/article
dc.type.version.none.fl_str_mv info:eu-repo/semantics/publishedVersion
format http://purl.org/coar/resource_type/c_2df8fbb1
status_str publishedVersion
dc.identifier.citation.none.fl_str_mv De Paula V., Guedes M.I.F., Van, M., Vieira, I., Silva, J., dos Santos, R., Echeverry, J., Costa G., Silva, B., Maia F.F., Caetano E.W.S. y Freire V.N. (2022). Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals. Journal of Solid State Chemistry, 312, 123242. DOI: 10.1016/j.jssc.2022.123242
dc.identifier.doi.none.fl_str_mv 10.1016/j.jssc.2022.123242
dc.identifier.eissn.none.fl_str_mv 1095726X
dc.identifier.issn.none.fl_str_mv 00224596
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12313/5499
identifier_str_mv De Paula V., Guedes M.I.F., Van, M., Vieira, I., Silva, J., dos Santos, R., Echeverry, J., Costa G., Silva, B., Maia F.F., Caetano E.W.S. y Freire V.N. (2022). Optical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystals. Journal of Solid State Chemistry, 312, 123242. DOI: 10.1016/j.jssc.2022.123242
10.1016/j.jssc.2022.123242
1095726X
00224596
url https://hdl.handle.net/20.500.12313/5499
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.citationstartpage.none.fl_str_mv 123242
dc.relation.citationvolume.none.fl_str_mv 312
dc.relation.ispartofjournal.none.fl_str_mv Journal of Solid State Chemistry
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spelling de Paula V.F., Jrb75bdd3c-a46a-40e6-9613-dafd6c04df31-1Guedes M.I.F.33c4ba1c-9b53-4766-8aa4-447bf11090d2-1van Tilburg M.Fa267af8b-436b-42f8-9172-15d5021ecb70-1Vieira I.G.P.35c3a70c-0a8a-4d3e-89f6-12873c5cf629-1Silva J.B.a0178073-3d0b-4828-9bc0-27805bd84904-1dos Santos R.C.R.6e7e9908-6733-4f7b-9797-a3999b124008-1Echeverry J.P.d5f99fd0-040a-4cbc-b427-e9953bfc6b61-1Costa G33996a41-5e80-47de-836f-d687c058bf9d-1Silva B.P50441154-705b-41f9-8fe6-e437f653d405-1Maia F.F., Jr.6efa5224-79d7-4cb8-9904-2eb2bbeb2603-1Caetano E.W.S.d96a83c7-6218-4290-a809-af08d579b8c2-1Freire V.N.1119f4d9-2b49-44ff-b0b1-adc5c5374d84-12025-08-20T16:45:54Z2025-08-20T16:45:54Z2022-08UV–vis optical absorption measurements of the ethanol solvated quercetin molecule and the dihydrate triclinic quercetin crystal were performed, as well as the electronic structure of the ethanol solvated quercetin molecule and the properties of anhydrous and mono(di)hydrated quercetin crystals employing Density Functional Theory (DFT) calculations with a dispersion correction scheme. Unit cell geometry optimization of the anhydrous crystal has elucidated the structure of the anhydrous quercetin crystal (space group P21/a, monoclinic). Anhydrous quercetin exhibits a direct bandgap of 2.17 ​eV with large valence band dispersion, suggesting a semiconductor behavior for hole transport. Monohydrate quercetin has an indirect gap of 1.84 ​eV, while the solid dihydrate form has a Kohn-Sham indirect electronic bandgap of 2.00 ​eV, smaller than the experimental optical absorption bandgap of 2.40 ​eV. Applying the Δ-sol gap correction scheme, the bandgaps increase by about 1 ​eV. There is a significant optical anisotropy for all quercetin systems in the solid state, especially for the anhydrous form. © 2022 Elsevier Inc.application/pdfDe Paula V., Guedes M.I.F., Van, M., Vieira, I., Silva, J., dos Santos, R., Echeverry, J., Costa G., Silva, B., Maia F.F., Caetano E.W.S. y Freire V.N. (2022). 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All rights are reserved, including those for text and data mining, AI training, and similar technologies.info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial 4.0 Internacional (CC BY-NC 4.0)https://creativecommons.org/licenses/by-nc/4.0/https://www.sciencedirect.com/science/article/pii/S002245962200367XMediciones de absorción opticaCálculos DFT optoelectrónicosQuercetina disuelta en etanolCristales de quercetinaCristales moleculares hidratadosCálculos de DFTPropiedades estructuralesPropiedades optoelectrónicasEstabilidad relativaDFT calculationsEthanol solvated quercetinHydrated molecular crystalsOptoelectronic propertiesQuercetin crystalsRelative stabilityStructural propertiesOptical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystalsArtículo de revistahttp://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Textinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionPublicationLICENSElicense.txtlicense.txttext/plain; charset=utf-8134https://repositorio.unibague.edu.co/bitstreams/d3129033-d170-4b13-9b9d-9aaced8cc837/download2fa3e590786b9c0f3ceba1b9656b7ac3MD51ORIGINALArtículo.pdfArtículo.pdfapplication/pdf206286https://repositorio.unibague.edu.co/bitstreams/d1ae067c-4685-4271-b90b-8dcdc2b2a421/download8308057d83953275a2570d4805d356c2MD51TEXTArtículo.pdf.txtArtículo.pdf.txtExtracted texttext/plain5188https://repositorio.unibague.edu.co/bitstreams/9ee6f8c9-bb85-4204-9dcd-19feb06531fe/downloadbfd48129854093fd16b8bf73a9c5fc0dMD52THUMBNAILArtículo.pdf.jpgArtículo.pdf.jpgIM Thumbnailimage/jpeg28619https://repositorio.unibague.edu.co/bitstreams/c6ee706e-6b47-453d-8cee-0b907c2d3f1e/download9dbbc1382710fd21c98b6e8ed238e427MD5320.500.12313/5499oai:repositorio.unibague.edu.co:20.500.12313/54992025-08-21 03:02:22.052https://creativecommons.org/licenses/by-nc/4.0/Copyright © 2025 Elsevier Inc. 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