| Autor: |
Surahit Chewle, Franziska Emmerling, Marcus Weber |
| Jazyk: |
angličtina |
| Rok vydání: |
2020 |
| Předmět: |
|
| Zdroj: |
Crystals, Vol 10, Iss 12, p 1107 (2020) |
| Druh dokumentu: |
article |
| ISSN: |
2073-4352 |
| DOI: |
10.3390/cryst10121107 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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