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Abstract
We use electrical embedded-fragment QM method with both DFT/ωB97XD/6-31G* and MP2/6-31G* to investigate the phase transformations of olanzapine. Gibbs free energy calculations predict that form I is always the most stable structure and form II is the least stable one, while form IV is more stable than form III below about 200 K but less stable above this temperature, implying a polymorphic phase transformation. This may account for why form IV has only recently been discovered as crystallizing from a polymer-based molecular dispersion. The proposed methods may provide guidance for experiments and thus promote the study of phase transitions of pharmaceutical molecules.
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Authors (6)
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Jiequn Tang
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Yanqiang Han
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Imran Ali
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Hongyuan Luo
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Jinjin Li
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Keywords
Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
CHEMICAL PHYSICS LETTERS
no. 767,
ISSN: 0009-2614 - Language:
- English
- Publication year:
- 2021
- Bibliographic description:
- Tang J., Han Y., Ali I., Luo H., Nowak A., Li J.: Stability and phase transition investigation of olanzapine polymorphs// CHEMICAL PHYSICS LETTERS -Vol. 767, (2021), s.138384-
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.cplett.2021.138384
- Verified by:
- Gdańsk University of Technology
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