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Evidence of low temperature phase transition in 2,6-dimethylpyrazine - picric acid cocrystal by means of temperature dependent investigations : X-ray, DSC and IR

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dc.abstract.enIn the present paper the structural and dynamical properties of crystalline 2,6–dimethylpyrazine - picric acid cocrystal are described. The title cocrystal crystallizes in centrosymmetric monoclinic P21/c space group. The X-ray diffraction and NMR spectroscopy show the presence of protonated form of 2,6-dimethypyrazine and deprotonated form of picric acid molecules. The Hirshfeld surface analysis for determine of intermolecular contacts was performed. Low temperature phase transition was observed and described by temperature dependent investigations: X-ray diffraction, different scanning calorimetry (DSC) and IR spectroscopy. The vibrational properties of cocrystal were investigated by use of IR and Raman spectroscopies, as well as density functional theory (DFT) with periodic boundary conditions. Activation energy for reorientational motion of CH3 group was determined from the band shape analysis of Csingle bondCH3 bending vibration.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSCHILF, Wojciech
dc.contributor.authorHetmańczyk, J.
dc.contributor.authorHetmańczyk, Ł.
dc.contributor.authorNowicka-Scheibe, J.
dc.contributor.authorTrzybiński, Damian
dc.contributor.authorWoźniak, Krzysztof
dc.contributor.authorPawlukojć, Andrzej
dc.contributor.authorMaurin, Jan
dc.date.accessioned2024-01-25T00:05:25Z
dc.date.available2024-01-25T00:05:25Z
dc.date.issued2021
dc.description.financePublikacja bezkosztowa
dc.description.volume1228
dc.identifier.doi10.1016/J.MOLSTRUC.2020.129432
dc.identifier.issn0022-2860
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/106608
dc.identifier.weblinkhttps://ruj.uj.edu.pl/xmlui/handle/item/266601
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Molecular Structure
dc.relation.pagesart.no. 129432
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.en2,6-Dimethylpyrazine-picric acid cocrystal
dc.subject.enX-ray diffraction
dc.subject.enRaman spectroscopy
dc.subject.enTemperature dependent IR spectroscopy
dc.subject.enDFT calculation
dc.subject.en,Phase transition
dc.titleEvidence of low temperature phase transition in 2,6-dimethylpyrazine - picric acid cocrystal by means of temperature dependent investigations : X-ray, DSC and IR
dc.typeJournalArticle
dspace.entity.typePublication