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Article

Effect of Choice of Solvent on Crystallization Pathway of Paracetamol: An Experimental and Theoretical Case Study

1
Federal Institute for Materials Research and Testing (BAM), Richard-Willstätter-Straße 11, 12489 Berlin, Germany
2
Zuse Institute Berlin (ZIB), 12489 Berlin, Germany
*
Author to whom correspondence should be addressed.
Crystals 2020, 10(12), 1107; https://doi.org/10.3390/cryst10121107
Received: 19 November 2020 / Revised: 30 November 2020 / Accepted: 2 December 2020 / Published: 4 December 2020
(This article belongs to the Special Issue Molecular Modeling in Crystals)
The choice of solvents influences crystalline solid formed during the crystallization of active pharmaceutical ingredients (API). The underlying effects are not always well understood because of the complexity of the systems. Theoretical models are often insufficient to describe this phenomenon. In this study, the crystallization behavior of the model drug paracetamol in different solvents was studied based on experimental and molecular dynamics data. The crystallization process was followed in situ using time-resolved Raman spectroscopy. Molecular dynamics with simulated annealing algorithm was used for an atomistic understanding of the underlying processes. The experimental and theoretical data indicate that paracetamol molecules adopt a particular geometry in a given solvent predefining the crystallization of certain polymorphs. View Full-Text
Keywords: crystallization; nucleation; polymorphism; Raman spectroscopy; molecular dynamics; simulated annealing; two-step nucleation; classical nucleation theory crystallization; nucleation; polymorphism; Raman spectroscopy; molecular dynamics; simulated annealing; two-step nucleation; classical nucleation theory
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MDPI and ACS Style

Chewle, S.; Emmerling, F.; Weber, M. Effect of Choice of Solvent on Crystallization Pathway of Paracetamol: An Experimental and Theoretical Case Study. Crystals 2020, 10, 1107. https://doi.org/10.3390/cryst10121107

AMA Style

Chewle S, Emmerling F, Weber M. Effect of Choice of Solvent on Crystallization Pathway of Paracetamol: An Experimental and Theoretical Case Study. Crystals. 2020; 10(12):1107. https://doi.org/10.3390/cryst10121107

Chicago/Turabian Style

Chewle, Surahit, Franziska Emmerling, and Marcus Weber. 2020. "Effect of Choice of Solvent on Crystallization Pathway of Paracetamol: An Experimental and Theoretical Case Study" Crystals 10, no. 12: 1107. https://doi.org/10.3390/cryst10121107

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