Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties

This work presents the formation of monoclinic γ-aminobutyric acid (GABA) crystals grown from an aqueous ethanol solution with the dimensions 4 ​× ​1 ​× ​0.6 ​mm3. The structural properties of the grown crystal were evaluated via X-ray diffraction analysis of the powder and single crystal, which con...

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Autores:
Silva, José Barbosa
Echeverry, Juan Pablo
dos Santos, Regina Claudia Rodrigues
de Paula, Valdir Ferreira
Guedes, Maria Izabel Florindo
e Silva, Bruno Poti
Valentini, Antoninho
Caetano, Ewerton Wagner Santos
Freire, Valder Nogueira
Tipo de recurso:
Article of journal
Fecha de publicación:
2023
Institución:
Universidad de Ibagué
Repositorio:
Repositorio Universidad de Ibagué
Idioma:
eng
OAI Identifier:
oai:repositorio.unibague.edu.co:20.500.12313/3841
Acceso en línea:
https://hdl.handle.net/20.500.12313/3841
Palabra clave:
DFT calculations
GABA polymorphs Crystals
Optical properties
Structural properties
γ-amino butyric acid (GABA) crystal
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http://purl.org/coar/access_right/c_abf2
id UNIBAGUE2_ccfe4818fbe90a233416a6f4de5e4919
oai_identifier_str oai:repositorio.unibague.edu.co:20.500.12313/3841
network_acronym_str UNIBAGUE2
network_name_str Repositorio Universidad de Ibagué
repository_id_str
dc.title.eng.fl_str_mv Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties
title Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties
spellingShingle Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties
DFT calculations
GABA polymorphs Crystals
Optical properties
Structural properties
γ-amino butyric acid (GABA) crystal
title_short Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties
title_full Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties
title_fullStr Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties
title_full_unstemmed Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties
title_sort Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties
dc.creator.fl_str_mv Silva, José Barbosa
Echeverry, Juan Pablo
dos Santos, Regina Claudia Rodrigues
de Paula, Valdir Ferreira
Guedes, Maria Izabel Florindo
e Silva, Bruno Poti
Valentini, Antoninho
Caetano, Ewerton Wagner Santos
Freire, Valder Nogueira
dc.contributor.author.none.fl_str_mv Silva, José Barbosa
Echeverry, Juan Pablo
dos Santos, Regina Claudia Rodrigues
de Paula, Valdir Ferreira
Guedes, Maria Izabel Florindo
e Silva, Bruno Poti
Valentini, Antoninho
Caetano, Ewerton Wagner Santos
Freire, Valder Nogueira
dc.subject.proposal.eng.fl_str_mv DFT calculations
GABA polymorphs Crystals
Optical properties
Structural properties
γ-amino butyric acid (GABA) crystal
topic DFT calculations
GABA polymorphs Crystals
Optical properties
Structural properties
γ-amino butyric acid (GABA) crystal
description This work presents the formation of monoclinic γ-aminobutyric acid (GABA) crystals grown from an aqueous ethanol solution with the dimensions 4 ​× ​1 ​× ​0.6 ​mm3. The structural properties of the grown crystal were evaluated via X-ray diffraction analysis of the powder and single crystal, which confirmed a monoclinic crystal system with space group P21/c. Thermal stability and the melting point of the synthesized GABA crystal were investigated using TG-DSC measurements. We also characterized experimentally monoclinic and molecular GABA solvated in water, obtaining its optical absorption spectrum in the UV-VIS region. Time-dependent DFT calculations were performed for the GABA molecule in the neutral and zwitterion forms to understand their optical absorption features. Structural, electronic, and optical properties of four γ-aminobutyric acid (GABA) crystal polymorphs (monoclinic, tetragonal, hexagonal, and monohydrate) were achieved through DFT calculations employing a dispersion corrected exchange-correlation functional. Differences in the electronic and optical properties between polymorphs are discussed. We predict the GABA monoclinic crystal to be an indirect gap semiconductor with a gap value of 5.02 ​eV, in good agreement with our experimental measurements. Considering the other three polymorphs, their fundamental gap values range from 4.6 ​eV to 5.16 ​eV (being direct for all of them, except the monohydrate). The absorption spectra calculations reveal a significant optical anisotropy for all GABA crystals, with the highest optical absorption for the monoclinic structure in the 5–6 ​eV energy range
publishDate 2023
dc.date.accessioned.none.fl_str_mv 2023-10-17T21:00:05Z
dc.date.available.none.fl_str_mv 2023-10-17T21:00:05Z
dc.date.issued.none.fl_str_mv 2023-02-08
dc.type.none.fl_str_mv Artículo de revista
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.coar.none.fl_str_mv http://purl.org/coar/resource_type/c_6501
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
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dc.type.version.none.fl_str_mv info:eu-repo/semantics/publishedVersion
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dc.identifier.citation.none.fl_str_mv José Barbosa Silva, Juan Pablo Echeverry, Regina Claudia Rodrigues dos Santos, Valdir Ferreira de Paula, Maria Izabel Florindo Guedes, Bruno Poti e Silva, Antoninho Valentini, Ewerton Wagner Santos Caetano, Valder Nogueira Freire, Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties, Journal of Solid State Chemistry, Volume 321, 2023, 123900, ISSN 0022-4596, https://doi.org/10.1016/j.jssc.2023.123900. (https://www.sciencedirect.com/science/article/pii/S0022459623000683)
dc.identifier.issn.none.fl_str_mv 00224596
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12313/3841
identifier_str_mv José Barbosa Silva, Juan Pablo Echeverry, Regina Claudia Rodrigues dos Santos, Valdir Ferreira de Paula, Maria Izabel Florindo Guedes, Bruno Poti e Silva, Antoninho Valentini, Ewerton Wagner Santos Caetano, Valder Nogueira Freire, Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties, Journal of Solid State Chemistry, Volume 321, 2023, 123900, ISSN 0022-4596, https://doi.org/10.1016/j.jssc.2023.123900. (https://www.sciencedirect.com/science/article/pii/S0022459623000683)
00224596
url https://hdl.handle.net/20.500.12313/3841
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.citationendpage.none.fl_str_mv 12
dc.relation.citationissue.none.fl_str_mv 123900
dc.relation.citationstartpage.none.fl_str_mv 1
dc.relation.citationvolume.none.fl_str_mv 321
dc.relation.ispartofjournal.none.fl_str_mv Journal of Solid State Chemistry
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spelling Silva, José Barbosa1186c35e-7dd9-4893-b2e1-375817264c0a-1Echeverry, Juan Pabloaf6d8bd9-5a7e-4795-a334-dc74437662ae-1dos Santos, Regina Claudia Rodrigues27561c00-f9d6-41d0-beb6-ab4fcf0698d0-1de Paula, Valdir Ferreira5f0d5253-12a3-4b02-8390-9956f1681580-1Guedes, Maria Izabel Florindoe018e616-a1a9-4f25-8e52-437bbac96177-1e Silva, Bruno Poti354d758e-42c8-4da1-93b2-d465ff94b97e-1Valentini, Antoninho439fda90-ff24-4a06-968a-cfd843f55cf3-1Caetano, Ewerton Wagner Santos4bff1a71-3459-4dcd-af32-8c55cd1a6a4f-1Freire, Valder Nogueira71347990-b65a-45e1-be9b-b8e0372b1ab5-12023-10-17T21:00:05Z2023-10-17T21:00:05Z2023-02-08This work presents the formation of monoclinic γ-aminobutyric acid (GABA) crystals grown from an aqueous ethanol solution with the dimensions 4 ​× ​1 ​× ​0.6 ​mm3. The structural properties of the grown crystal were evaluated via X-ray diffraction analysis of the powder and single crystal, which confirmed a monoclinic crystal system with space group P21/c. Thermal stability and the melting point of the synthesized GABA crystal were investigated using TG-DSC measurements. We also characterized experimentally monoclinic and molecular GABA solvated in water, obtaining its optical absorption spectrum in the UV-VIS region. Time-dependent DFT calculations were performed for the GABA molecule in the neutral and zwitterion forms to understand their optical absorption features. Structural, electronic, and optical properties of four γ-aminobutyric acid (GABA) crystal polymorphs (monoclinic, tetragonal, hexagonal, and monohydrate) were achieved through DFT calculations employing a dispersion corrected exchange-correlation functional. Differences in the electronic and optical properties between polymorphs are discussed. We predict the GABA monoclinic crystal to be an indirect gap semiconductor with a gap value of 5.02 ​eV, in good agreement with our experimental measurements. Considering the other three polymorphs, their fundamental gap values range from 4.6 ​eV to 5.16 ​eV (being direct for all of them, except the monohydrate). The absorption spectra calculations reveal a significant optical anisotropy for all GABA crystals, with the highest optical absorption for the monoclinic structure in the 5–6 ​eV energy rangeapplication/pdfJosé Barbosa Silva, Juan Pablo Echeverry, Regina Claudia Rodrigues dos Santos, Valdir Ferreira de Paula, Maria Izabel Florindo Guedes, Bruno Poti e Silva, Antoninho Valentini, Ewerton Wagner Santos Caetano, Valder Nogueira Freire, Molecular γ-amino butyric acid and its crystals: Structural, electronic and optical properties, Journal of Solid State Chemistry, Volume 321, 2023, 123900, ISSN 0022-4596, https://doi.org/10.1016/j.jssc.2023.123900. (https://www.sciencedirect.com/science/article/pii/S0022459623000683)00224596https://hdl.handle.net/20.500.12313/3841engEstados Unidos121239001321Journal of Solid State ChemistryT.G. 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Fox Optical Properties of Solids (second ed.), Oxford University Press (2010), 10.1119/1.1691372 Vol. first ed.J.P. Perdew Density functional theory and the band gap problem Int. J. Quant. Chem., 28 (S19) (2009), pp. 497-523, 10.1002/qua.560280846All rights are reserved, including those for text and data mining, AI training, and similar technologies. For all open access content, the Creative Commons licensing terms apply.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/https://www.sciencedirect.com/science/article/pii/S0022459623000683?via%3DihubDFT calculationsGABA polymorphs CrystalsOptical propertiesStructural propertiesγ-amino butyric acid (GABA) crystalMolecular γ-amino butyric acid and its crystals: Structural, electronic and optical propertiesArtículo 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/publishedVersionPublicationTEXTMolecular γ-amino butyric acid and its crystals Structural, electronic and optical properties - 1-s2.0-S0022459623000683-main.pdf.txtMolecular γ-amino butyric acid and its crystals Structural, electronic and optical properties - 1-s2.0-S0022459623000683-main.pdf.txtExtracted texttext/plain4984https://repositorio.unibague.edu.co/bitstreams/a59b6338-f460-4f47-84f6-4f2dba0d199a/download33691dab8ed141c29310f8e3c512a017MD53THUMBNAILMolecular γ-amino butyric acid and its crystals Structural, electronic and optical properties - 1-s2.0-S0022459623000683-main.pdf.jpgMolecular γ-amino butyric acid and its crystals Structural, electronic and optical properties - 1-s2.0-S0022459623000683-main.pdf.jpgGenerated Thumbnailimage/jpeg11733https://repositorio.unibague.edu.co/bitstreams/c7e8e9b8-0d59-4f78-bf82-f99a695b143c/download5551dbb9eb54d4ef0958f79030b327baMD54LICENSElicense.txtlicense.txttext/plain; charset=utf-8134https://repositorio.unibague.edu.co/bitstreams/e77628ed-f810-4367-a875-26d12ceb48f4/download2fa3e590786b9c0f3ceba1b9656b7ac3MD52ORIGINALMolecular γ-amino butyric acid and its crystals Structural, electronic and optical properties - 1-s2.0-S0022459623000683-main.pdfMolecular γ-amino butyric acid and its crystals Structural, electronic and optical properties - 1-s2.0-S0022459623000683-main.pdfapplication/pdf127430https://repositorio.unibague.edu.co/bitstreams/d4ab3ea4-cd38-4193-a885-4515025d38c3/download36e735a8bd9540a019d66e55dbddd60dMD5120.500.12313/3841oai:repositorio.unibague.edu.co:20.500.12313/38412023-10-18 03:00:44.242https://creativecommons.org/licenses/by-nc-nd/4.0/All rights are reserved, including those for text and data mining, AI training, and similar technologies. 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