Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations

Jan Gerit Brandenburg, Jason Potticary, Hazel Sparkes, Sarah Price, Simon Hall

Research output: Contribution to journalLetter (Academic Journal)peer-review

44 Citations (Scopus)
250 Downloads (Pure)

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.
Original languageEnglish
Pages (from-to)4319-4324
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume8
Issue number17
Early online date25 Aug 2017
DOIs
Publication statusPublished - 7 Sep 2017

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