Brandenburg, JG;
Potticary, J;
Sparkes, HA;
Price, SL;
Hall, SR;
(2017)
Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations.
Journal of Physical Chemistry Letters
, 8
(17)
pp. 4319-4324.
10.1021/acs.jpclett.7b01944.
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Abstract
We report systematic temperature-dependent X-ray measurements on the most stable carbamazepine polymorph. This active pharmaceutical ingredient is used to demonstrate how the thermal expansion can probe certain intermolecular interactions resulting in anisotropic expansion behavior. We show that most structural features can be captured by electronic structure calculations at the quasi-harmonic approximation (QHA) provided a dispersion-corrected density functional based method is employed. The impact of thermal expansion on the phonon modes and hence free energy contributions is large enough to impact the relative stability of different polymorphs.
| Type: | Article |
|---|---|
| Title: | Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpclett.7b01944 |
| Language: | English |
| Additional information: | ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. |
| Keywords: | Science & Technology, Physical Sciences, Technology, Chemistry, Physical, Nanoscience & Nanotechnology, Materials Science, Multidisciplinary, Physics, Atomic, Molecular & Chemical, Chemistry, Science & Technology - Other Topics, Materials Science, Physics, ORGANIC MOLECULAR-CRYSTALS, DENSITY-FUNCTIONAL THEORY, FINITE TEMPERATURES, MECHANICAL METHODS, POLYMORPHISM, ACCURATE, DRUG, APPROXIMATION, SIMULATIONS, DIFFRACTION |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10049609 |
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