X-ray measurements challenge theory

toc_brandenburg30In a recent work, our colleagues from Bristol challenged us by measuring the anisotropic thermal expansion of the most stable Carbamazepine polymorph, an antiepileptic, antioconvulsant, bipolar disorder treatment drug. This API 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 article is open access through the ACS author choice: J. Phys. Chem. Lett. 8, 4319-4324 (2017).

Tagged with: , , , , ,