A hybrid density functional study on the effects of pressure on paracetamol and aspirin polymorphs

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© 2015 Elsevier B.V. A quantum chemical investigation is reported on the changes induced by the application of a hydrostatic pressure up to 5.0 GPa to the polymorphs of paracetamol and aspirin (form I and II). A detailed discussion on the changes in the hydrogen bonds, and a comparison among the species under investigation, allows describing the anisotropic modifications that the materials undergo in relation not only to geometrical features, but also to spectroscopic considerations. The investigation of the latter aspect allows concluding, for the first time, that aspirin crystals do not undergo any pressure-induced phase transition in the range of pressures considered. Results reported in this work, obtained at B3LYP-D2 < sup> * /6-311G(d,p) level, are in good agreement with available experimental results, testifying the validity of the adopted approach.

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Computational and Theoretical Chemistry