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An Exploration of the Pyrazinamide Polymorphism at High Pressure.

The journal of physical chemistry. B | 28 Nov 2012

X Tan, K Wang, S Li, H Yuan, T Yan, J Liu, K Yang, B Liu, G Zou and B Zou
Abstract
We report the high-pressure response of three forms (α, δ, and γ) of pyrazinamide (C5H5N3O, PZA) by in situ Raman spectroscopy and synchrotron X-ray diffraction techniques with a pressure of about 14 GPa. These different forms are characterized by various intermolecular bonding schemes. High-pressure experimental results show that the γ phase undergoes phase transition to the β phase at a pressure of about 4 GPa, whereas the other two forms retain their original structures at a high pressure. We propose that the stabilities of the α and δ forms upon compression are due to the special dimer connection that these forms possess. On the other hand, the γ form, which does not have this connection, prefers to transform to the closely related β form when pressure is applied. The detailed mechanism of the phase transition together with the stability of the three polymorphs is discussed by taking molecular stacking into account.
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Concepts
Raman spectroscopy, Diffraction, Spectroscopy, X-ray, Tuberculosis treatment, Chemical bonding, Pyrazinamide, X-ray crystallography
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