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

A. Pawlukojć, J. Hetmańczyk,Ł. Hetmańczyk,J. Nowicka-Scheibe,Jan K. Maurin,W. Schilf, D. Trzybiński,K. Woźniak

Journal of Molecular Structure（2021）

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摘要

•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.

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关键词

2,6-Dimethylpyrazine-picric acid cocrystal,X-ray diffraction,Raman spectroscopy,Temperature dependent IR spectroscopy, DFT calculation,Phase transition

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