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Open AccessArticle

Low-Temperature Polymorphic Transformation of β-Lactam Antibiotics

by 1,2, 3,*, 2,4,* and 1,*
1
National Key Laboratory of Science and Technology on Micro/Nano Fabrication, Department of Micro/Nano-electronics, Shanghai Jiao Tong University, Shanghai 200240, China
2
Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China
3
Key Laboratory of Functional Molecular Solids, Ministry of Education, Anhui Laboratory of Molecule-Based Materials, College of Chemistry and Materials Science, Anhui Normal University, Wuhu, Anhui 241000, China
4
NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China
*
Authors to whom correspondence should be addressed.
Crystals 2019, 9(9), 460; https://doi.org/10.3390/cryst9090460
Received: 2 August 2019 / Revised: 26 August 2019 / Accepted: 31 August 2019 / Published: 2 September 2019
(This article belongs to the Special Issue Crystallography of Structural Phase Transformations)
Abstract: Polymorphic screening and transformation of molecular crystals are presently popular research areas in pharmaceutical studies. In this study, we developed an ab initio method to examine the structures, spectra, and stabilities of β-lactam (trans-13-azabicyclo[10.2.0]tetradecan-14-one), an important component of antibiotics. Based on the density functional theory (DFT) and second-order Møller-Plesset perturbation (MP2) methods, the present work demonstrated that forms I and II have isomorphic structures but can be distinguished by their Gibbs free energies and vibrational spectra. Forms I and II show a low-temperature polymorphic transformation at 308 K, where form I is stable below 308 K and form II is stable above 308 K. The proposed method suggests that the theoretical calculation can be used as a tool to effectively distinguish the isomorphic structures, and temperature-induced polymorphic transformation has far-reaching significance for drug storage and design. View Full-Text
Keywords: polymorphic transformation; ab initio calculation; crystal polymorph; β-lactam; Gibbs free energy polymorphic transformation; ab initio calculation; crystal polymorph; β-lactam; Gibbs free energy
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Luo, H.; Liu, J.; He, X.; Li, J. Low-Temperature Polymorphic Transformation of β-Lactam Antibiotics. Crystals 2019, 9, 460.

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