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

被引：56

作者：

Brandenburg, Jan Gerit ^{[1
,3
]}

Potticary, Jason ^{[2
]}

Sparkes, Hazel A. ^{[2
]}

Price, Sarah L. ^{[1
,3
]}

Hall, Simon R. ^{[2
]}

机构：

[1] UCL, Dept Chem, 20 Gordon St, London WC1H 0AH, England

[2] UCL, Thomas Young Ctr, London WC1E 6BT, England

[3] Univ Bristol, Sch Chem, Cantocks Close, Bristol BS8 1TS, Avon, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2017年 / 8卷 / 17期

基金：

英国工程与自然科学研究理事会;

关键词：

ORGANIC MOLECULAR-CRYSTALS; DENSITY-FUNCTIONAL THEORY; MECHANICAL METHODS; ACCURATE; DRUG; POLYMORPHISM; SIMULATIONS; TEMPERATURE; DIFFRACTION; BENCHMARK;

D O I：

10.1021/acs.jpclett.7b01944

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：4319 / 4324

页数：6

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