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

•New 2,6-dimethylpyrazine - picric acid cocrystal was synthezed and investigated.•DFT calculation for solids state model was performed.•Low temperature phase transition was observed.•Full vibrational analysis was performed.•Activation energy for reorientation of CCH3bending vibration was obtained. I...

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Published inJournal of molecular structure Vol. 1228; p. 129432
Main Authors Pawlukojć, A., Hetmańczyk, J., Hetmańczyk, Ł., Nowicka-Scheibe, J., Maurin, Jan K., Schilf, W., Trzybiński, D., Woźniak, K.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.03.2021
Subjects
2,6-Dimethylpyrazine-picric acid cocrystal
Phase transition
Raman spectroscopy
Temperature dependent IR spectroscopy, DFT calculation
X-ray diffraction
X-ray diffraction
Temperature dependent IR spectroscopy, DFT calculation
Raman spectroscopy
2,6-Dimethylpyrazine-picric acid cocrystal
Phase transition
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Abstract •New 2,6-dimethylpyrazine - picric acid cocrystal was synthezed and investigated.•DFT calculation for solids state model was performed.•Low temperature phase transition was observed.•Full vibrational analysis was performed.•Activation energy for reorientation of CCH3bending vibration was obtained. In 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 CCH3 bending vibration. [Display omitted]
AbstractList •New 2,6-dimethylpyrazine - picric acid cocrystal was synthezed and investigated.•DFT calculation for solids state model was performed.•Low temperature phase transition was observed.•Full vibrational analysis was performed.•Activation energy for reorientation of CCH3bending vibration was obtained. In 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 CCH3 bending vibration. [Display omitted]
ArticleNumber 129432
Author Hetmańczyk, Ł.
Maurin, Jan K.
Pawlukojć, A.
Trzybiński, D.
Woźniak, K.
Hetmańczyk, J.
Schilf, W.
Nowicka-Scheibe, J.
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crossref_primary_10_1007_s11082_023_06040_9
crossref_primary_10_1080_07370652_2021_2004624
crossref_primary_10_3390_ma14123292
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Keywords X-ray diffraction
Temperature dependent IR spectroscopy, DFT calculation
Raman spectroscopy
2,6-Dimethylpyrazine-picric acid cocrystal
Phase transition
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Snippet •New 2,6-dimethylpyrazine - picric acid cocrystal was synthezed and investigated.•DFT calculation for solids state model was performed.•Low temperature phase...
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StartPage 129432
SubjectTerms 2,6-Dimethylpyrazine-picric acid cocrystal
Phase transition
Raman spectroscopy
Temperature dependent IR spectroscopy, DFT calculation
X-ray diffraction
Title Evidence of low temperature phase transition in 2,6-dimethylpyrazine - picric acid cocrystal by means of temperature dependent investigations: X-ray, DSC and IR
URI https://dx.doi.org/10.1016/j.molstruc.2020.129432
Volume 1228
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