Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray
Anna A Hoser1, Marcin Sztylko1, Damian Trzybiński1
1Biological and Chemical Research Centre, Faculty of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warszawa, Poland. a.hoser@uw.edu.pl.
Abstract:
Herein, a framework for the estimation of the thermodynamic properties of molecular crystals via the refinement of frequencies from density functional theory calculations against X-ray diffraction data is presented. The framework provides an efficient approach to including the contribution of acoustic modes in the thermodynamic properties. The obtained heat capacities for urea, the α- and β-glycine polymorphs, benzoic acid, and 4'-hydroxyacetophenone are in good agreement with those from adiabatic calorimetry.
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