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dc.contributor.author
Álvarez-Vidaurre, Raquel
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Castiñeiras, Alfonso
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Frontera, Antonio
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dc.contributor.author
García Santos, Isabel
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Gil, Diego Mauricio
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González Pérez, Josefa M.
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Niclós Gutiérrez, Juan
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Torres Iglesias, Rocío
dc.date.available
2022-03-23T18:30:48Z
dc.date.issued
2021-03
dc.identifier.citation
Álvarez-Vidaurre, Raquel; Castiñeiras, Alfonso; Frontera, Antonio; García Santos, Isabel; Gil, Diego Mauricio; et al.; Weak interactions in cocrystals of isoniazid with glycolic and mandelic acids; MDPI AG; Crystals; 11; 4; 3-2021; 1-22
dc.identifier.issn
2073-4352
dc.identifier.uri
http://hdl.handle.net/11336/153836
dc.description.abstract
This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh) (H2ga) (1) and [Hinh]+[Hma]-. (H2ma) (2) when reacted with isoniazid. An N0-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh).1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems. Finally, Hirshfeld surface analysis and Density-functional theory (DFT) calculations (including NCIplot and QTAIM analyses) have been performed to further characterize and rationalize the non-covalent interactions.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
MDPI AG
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by/2.5/ar/
dc.subject
COCRYSTALS
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DFT CALCULATIONS
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DL-MANDELIC ACID
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GLYCOLIC ACID
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HIRSHFELD SURFACE ANALYSIS
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ISONIAZID
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X-RAY STRUCTURE
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Química Orgánica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
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dc.title
Weak interactions in cocrystals of isoniazid with glycolic and mandelic acids
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2022-02-15T20:32:46Z
dc.identifier.eissn
2073-4352
dc.journal.volume
11
dc.journal.number
4
dc.journal.pagination
1-22
dc.journal.pais
Suiza
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dc.journal.ciudad
Basel
dc.description.fil
Fil: Álvarez-Vidaurre, Raquel. Universidad de Santiago de Compostela; España
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Fil: Castiñeiras, Alfonso. Universidad de Santiago de Compostela; España
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Fil: Frontera, Antonio. Universidad de las Islas Baleares; España
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Fil: García Santos, Isabel. Universidad de Santiago de Compostela; España
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Fil: Gil, Diego Mauricio. Universidad Nacional de Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Tucumán. Instituto de Biotecnología Farmacéutica y Alimentaria; Argentina
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Fil: González Pérez, Josefa M.. Universidad de Granada; España
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Fil: Niclós Gutiérrez, Juan. Universidad de Granada; España
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Fil: Torres Iglesias, Rocío. Universidad de Santiago de Compostela; España
dc.journal.title
Crystals
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.3390/cryst11040328
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2073-4352/11/4/328
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