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Kosmotropic Behavior of 3‑Pyrroline during Crystalline Hydrates Formation

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cris.lastimport.scopus2024-02-12T20:19:04Z
dc.abstract.enIn this work, we thoroughly analyze the structural behavior of 3-pyrroline (unsaturated analogue of pyrrolidine) in the context of generating possible clathrate hydrates. The crystals of neat amine and its two hydrates tri- and hexahydrate have been obtained with the in situ crystallization technique assisted by IR laser focused radiation. The neat amine crystallizes in the P21/c space group with three ordered nonequivalent amine molecules in the unit cell. The structure of 3-pyrroline trihydrate is characterized by layers formed by amine and water molecules (P21/c), whereas 3-pyrroline hexahydrate contains amine moieties incorporated in a three-dimensional water network, thus resembling hydrates characteristic for kosmotropes. The latter system is isostructural with pyrrolidine hexahydrate and undergoes a phase transition (P21/m ! Cmcm). The analyses were completed by PXRD experiments performed for mixtures with different ratios of amine to water, Raman spectroscopy, differential scanning calorimetry studies, and ab initio calculations. A relatively small change in the ring of 3-pyrroline in comparison to fully saturated pyrrolidine seems to not affect the kosmotropic behavior of the molecule described here. This is not the case of a ring size which is the key feature defining the kosmo- or chaotropic character of the compounds. Indeed, the six-membered piperidine tends to form hydrates characteristic for chaotropes
dc.affiliationUniwersytet Warszawski
dc.contributor.authorBoese, Roland
dc.contributor.authorRzepiński, Patryk
dc.contributor.authorCyrański, Michał
dc.contributor.authorDobrzycki, Łukasz
dc.contributor.authorNowosielska, Bernadeta
dc.date.accessioned2024-01-25T04:57:15Z
dc.date.available2024-01-25T04:57:15Z
dc.date.issued2019
dc.description.financeNie dotyczy
dc.description.number8
dc.description.volume19
dc.identifier.doi10.1021/ACS.CGD.9B00585
dc.identifier.issn1528-7483
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/110629
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofCrystal Growth & Design
dc.relation.pages4721-4730
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titleKosmotropic Behavior of 3‑Pyrroline during Crystalline Hydrates Formation
dc.typeJournalArticle
dspace.entity.typePublication