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dc.contributor.authorÁlvarez-Vidaurre, Raquel
dc.contributor.authorGonzález Pérez, Josefa María 
dc.contributor.authorNiclos Gutiérrez, Juan 
dc.date.accessioned2021-05-07T12:17:56Z
dc.date.available2021-05-07T12:17:56Z
dc.date.issued2021-03-25
dc.identifier.citationÁlvarez-Vidaurre, R.; Castiñeiras, A.; Frontera, A.; García-Santos, I.; Gil, D.M.; González-Pérez, J.M.; Niclós-Gutiérrez, J.; Torres-Iglesias, R. Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids. Crystals 2021, 11, 328. [https://doi.org/10.3390/cryst11040328]es_ES
dc.identifier.urihttp://hdl.handle.net/10481/68400
dc.descriptionThis research was funded by the Network of Excellence “Metallic Ions in Biological Systems” CTQ2017-90802-REDT [Ministerio de Economía y Competitividad (Spain) and European Regional Development Fund (EU)], and the Xunta de Galicia (Spain) [Rede de Excelencia MetalBIO ED431D 2017/01].es_ES
dc.descriptionAcknowledgments: We thank the “Centre de Tecnologies de la Informació” (CTI) at the Univeritat de les Illes Baleares for computational facilities.es_ES
dc.description.abstractThis work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two -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.es_ES
dc.description.sponsorshipNetwork of Excellence “Metallic Ions in Biological Systems” CTQ2017-90802-REDT [Ministerio de Economía y Competitividad (Spain) and European Regional Development Fund (EU)]es_ES
dc.description.sponsorshipXunta de Galicia (Spain) [Rede de Excelencia MetalBIO ED431D 2017/01]es_ES
dc.language.isoenges_ES
dc.publisherMDPIes_ES
dc.rightsAtribución 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.subjectIsoniazides_ES
dc.subjectCocrystales_ES
dc.subjectGlycolic acides_ES
dc.subjectDL-mandelic acides_ES
dc.subjectX-ray structurees_ES
dc.subjectHirshfeld surface analysises_ES
dc.subjectDFT calculationses_ES
dc.titleWeak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acidses_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses_ES
dc.identifier.doi10.3390/cryst11040328
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones_ES


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Atribución 3.0 España
Except where otherwise noted, this item's license is described as Atribución 3.0 España