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...
- 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 journal
- Fecha de publicación:
- 2022
- Institución:
- Universidad de Ibagué
- Repositorio:
- Repositorio Universidad de Ibagué
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.unibague.edu.co:20.500.12313/3872
- Acceso en línea:
- https://hdl.handle.net/20.500.12313/3872
- Palabra clave:
- DFT calculations
Ethanol solvated quercetin
Hydrated molecular crystals
Optoelectronic properties
Quercetin crystals
Relative stability
- Rights
- openAccess
- License
- http://purl.org/coar/access_right/c_abf2
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| 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 DFT calculations Ethanol solvated quercetin Hydrated molecular crystals Optoelectronic properties Quercetin crystals Relative stability |
| 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.proposal.eng.fl_str_mv |
DFT calculations Ethanol solvated quercetin Hydrated molecular crystals Optoelectronic properties Quercetin crystals Relative stability |
| topic |
DFT calculations Ethanol solvated quercetin Hydrated molecular crystals Optoelectronic properties Quercetin crystals Relative stability |
| 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. |
| publishDate |
2022 |
| dc.date.issued.none.fl_str_mv |
2022-05-21 |
| dc.date.accessioned.none.fl_str_mv |
2023-10-23T16:51:13Z |
| dc.date.available.none.fl_str_mv |
2023-10-23T16:51:13Z |
| dc.type.none.fl_str_mv |
Artículo de revista |
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http://purl.org/coar/resource_type/c_2df8fbb1 |
| dc.type.coar.none.fl_str_mv |
http://purl.org/coar/resource_type/c_6501 |
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http://purl.org/coar/version/c_970fb48d4fbd8a85 |
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Text |
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info:eu-repo/semantics/article |
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http://purl.org/redcol/resource_type/ART |
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publishedVersion |
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de Paula, V. F., 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., Caetano, E. W. S., & 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. https://doi.org/10.1016/j.jssc.2022.123242 |
| dc.identifier.issn.none.fl_str_mv |
00224596 |
| dc.identifier.uri.none.fl_str_mv |
https://hdl.handle.net/20.500.12313/3872 |
| identifier_str_mv |
de Paula, V. F., 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., Caetano, E. W. S., & 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. https://doi.org/10.1016/j.jssc.2022.123242 00224596 |
| url |
https://hdl.handle.net/20.500.12313/3872 |
| dc.language.iso.none.fl_str_mv |
eng |
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eng |
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13 |
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123242 |
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1 |
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312 |
| dc.relation.references.none.fl_str_mv |
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Phys., 23 (10) (1955), p. 1833 F.L. Hirshfeld Bonded-atom fragments for describing molecular charge densities Theor. Chim. Acta, 44 (2) (1977), pp. 129-138 M. Fox (second ed.), Optical Properties of Solids, First edit, Oxford University Press (2010), |
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de Paula V.F., Jrb75bdd3c-a46a-40e6-9613-dafd6c04df31-1Guedes M.I.F33c4ba1c-9b53-4766-8aa4-447bf11090d2-1van Tilburg M.Fa267af8b-436b-42f8-9172-15d5021ecb70-1Vieira I.G.P.35c3a70c-0a8a-4d3e-89f6-12873c5cf629-1Silva J.Ba0178073-3d0b-4828-9bc0-27805bd84904-1dos Santos R.C.R6e7e9908-6733-4f7b-9797-a3999b124008-1Echeverry J.Pd5f99fd0-040a-4cbc-b427-e9953bfc6b61-1Costa G.33996a41-5e80-47de-836f-d687c058bf9d-1Silva B.P.50441154-705b-41f9-8fe6-e437f653d405-1Maia F.F., Jr6efa5224-79d7-4cb8-9904-2eb2bbeb2603-1Caetano E.W.Sd96a83c7-6218-4290-a809-af08d579b8c2-1Freire V.N1119f4d9-2b49-44ff-b0b1-adc5c5374d84-12023-10-23T16:51:13Z2023-10-23T16:51:13Z2022-05-21UV–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.1 páginasapplication/pdfde Paula, V. F., 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., Caetano, E. W. S., & Freire, V. N. (2022). 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Fox (second ed.), Optical Properties of Solids, First edit, Oxford University Press (2010),info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Atribución-NoComercial-SinDerivadas 4.0 Internacional (CC BY-NC-ND 4.0)https://creativecommons.org/licenses/by-nc-nd/4.0/Estados UnidosDFT calculationsEthanol solvated quercetinHydrated molecular crystalsOptoelectronic propertiesQuercetin crystalsRelative stabilityOptical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydrous/hydrated quercetin crystalsArtículo de revistahttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Textinfo:eu-repo/semantics/articlehttp://purl.org/redcol/resource_type/ARTinfo:eu-repo/semantics/publishedVersionPublicationORIGINALOptical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydroushydrated quercetin crystals.pdfOptical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydroushydrated quercetin crystals.pdfapplication/pdf206813https://repositorio.unibague.edu.co/bitstreams/d21b4889-f226-46b6-969f-cb7c21e8c8d3/download10313ec88c944d81f8dfcf10116c3b06MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-8134https://repositorio.unibague.edu.co/bitstreams/4645668a-8692-428e-884c-6f346b5382fc/download2fa3e590786b9c0f3ceba1b9656b7ac3MD52TEXTOptical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydroushydrated quercetin crystals.pdf.txtOptical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydroushydrated quercetin crystals.pdf.txtExtracted texttext/plain5https://repositorio.unibague.edu.co/bitstreams/3c36bd0e-f6fc-4958-afd7-cc0e0b56f837/download5dbe86c1111d64f45ba435df98fdc825MD53THUMBNAILOptical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydroushydrated quercetin crystals.pdf.jpgOptical absorption measurements and optoelectronic DFT calculations for ethanol solvated quercetin and anhydroushydrated quercetin crystals.pdf.jpgGenerated Thumbnailimage/jpeg9657https://repositorio.unibague.edu.co/bitstreams/797f3ffe-abaf-4208-9438-eac0784d64f4/download3f46afbc06a2f458cf04a6541b728543MD5420.500.12313/3872oai:repositorio.unibague.edu.co:20.500.12313/38722023-10-25 03:00:37.922https://creativecommons.org/licenses/by-nc-nd/4.0/https://repositorio.unibague.edu.coRepositorio Institucional Universidad de Ibaguébdigital@metabiblioteca.comQ3JlYXRpdmUgQ29tbW9ucyBBdHRyaWJ1dGlvbi1Ob25Db21tZXJjaWFsLU5vRGVyaXZhdGl2ZXMgNC4wIEludGVybmF0aW9uYWwgTGljZW5zZQ0KaHR0cHM6Ly9jcmVhdGl2ZWNvbW1vbnMub3JnL2xpY2Vuc2VzL2J5LW5jLW5kLzQuMC8= |