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Kofoed PM, Hoser AA, Diness F, et al. X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems. IUCrJ. 2019;6:558-571doi: 10.1107/S2052252519003014.
Kofoed, P. M., Hoser, A. A., Diness, F., Capelli, S. C., & Madsen, A. �. �. (2019). X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems. IUCrJ, 6558-571. https://doi.org/10.1107/S2052252519003014
Kofoed, Phillip Miguel, et al. "X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems." IUCrJ vol. 6 (2019): 558-571. doi: https://doi.org/10.1107/S2052252519003014
Kofoed PM, Hoser AA, Diness F, Capelli SC, Madsen AØ. X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems. IUCrJ. 2019 May 08;6:558-571. doi: 10.1107/S2052252519003014. eCollection 2019 Jul 01. PMID: 31316801; PMCID: PMC6608639.
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IUCrJ. 2019 May 08;6:558-571. doi: 10.1107/S2052252519003014. eCollection 2019 Jul 01.

X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems.

IUCrJ

Phillip Miguel Kofoed, Anna A Hoser, Frederik Diness, Silvia C Capelli, Anders Østergaard Madsen

Affiliations

  1. Department of Chemistry, University of Copenhagen, Copenhagen Denmark.
  2. Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ?wirki i Wigury 101, Warszawa 02-089, Poland.
  3. ISIS Neutrons and Muons Facility, Science and Technical Facility Council, Rutherford Appleton Laboratory, Harwell Science Campus, Didcot OX11 OQX, UK.
  4. Department of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen 2100, Denmark.

PMID: 31316801 PMCID: PMC6608639 DOI: 10.1107/S2052252519003014

Abstract

In this contribution we attempt to answer a general question: can X-ray diffraction data combined with theoretical computations be a source of information about the thermodynamic properties of a given system? Newly collected sets of high-quality multi-temperature single-crystal X-ray diffraction data and complementary periodic DFT calculations of vibrational frequencies and normal mode vectors at the Γ point on the yellow and white polymorphs of di-methyl 3,6-di-chloro-2,5-di-hydroxy-terephthalate are combined using two different approaches, aiming to obtain thermodynamic properties for the two compounds. The first approach uses low-frequency normal modes extracted from multi-temperature X-ray diffraction data (normal coordinate analysis), while the other uses DFT-calculated low-frequency normal mode in the refinement of the same data (normal mode refinement). Thermodynamic data from the literature [Yang

Keywords: ADPs refinement; DFT calculations; conformational polymorphs; lattice dynamical models; vibrational contributions to free energy

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