Dynamic quantum crystallography – is it possible to obtain accurate thermodynamic properties from X-ray data?

Helena Butkiewicz^a, Anders Madsen^b, Anna A. Hoser^a

^aUniversity of Warsaw, Faculty of Chemistry, Warsaw, Poland; ^bUniversity of Copenhagen, Pharmacy Department, Copenhagen, Denmark

e-mail: a.hoser@uw.edu.pl

Anisotropic displacement parameters usually do not attract attention and are treated as a dustbin for all experimental errors (there are only few remarkable exceptions). However, when data quality is good enough and we enrich the analysis of thermal motion in crystals with information from periodic DFT calculations, we can obtain hydrogen atoms ADPs and accurate thermodynamic properties (heat capacity, entropy) for molecular crystals, which are still difficult to obtain for purely from theoretical calculations. In this contribution the normal mode refinement (NoMoRe) approach [1,2]: current developments, applications [3,4] and future directions will be presented.

References

[1] A. A. Hoser and A. Ø. Madsen, Acta Crystallographica Section A, 2016, 72,206-214.

[2] A. A. Hoser and A. Ø. Madsen, Acta Crystallographica Section A, 2017, 73,102-114.

[3] A. A. Hoser, M. Sztylko, D. Trzybiński and A. Ø. Madsen, ChemicalCommunications, 2021, 57, 9370-9373.

[4] A. A. Hoser, T. Rekis, A. Ø. Madsen, Acta Crystallographica Section B, 202