Title

Volumetric influence on the mechanical behavior of organic solids: The case of aspirin and paracetamol addressed via dispersion corrected DFT

Document Type

Article

Publication Date

4-30-2015

Abstract

© 2015 Elsevier B.V. The elastic and mechanical properties of the most stable polymorphs of aspirin and paracetamol are obtained at B3LYP-D2∗ level of theory to show how effects arising from volumetric expansions related to thermal variations influence the behavior of these materials. Results are in fair agreement with experimental values reported at temperatures far from 0 K, showing that the proposed approach can describe the elastic response of molecular crystals as rationalized in terms of inter-molecular forces. The computational approach, despite its semi-empirical nature, allows achieving a qualitative chemical understanding of the macroscopic mechanical properties of molecular crystals with respect to changes in temperature.

Publication Title

Chemical Physics Letters

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