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Publication - Dr Simon Hall

    Thermal Expansion of Carbamazepine

    Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations


    Brandenburg, JG, Potticary, J, Sparkes, H, Price, S & Hall, S, 2017, ‘Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations’. Journal of Physical Chemistry Letters, vol 8., pp. 4319-4324


    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.

    Full details in the University publications repository