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Issue 46, 2018
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Revealing the roles of solvation in D-mannitol's polymorphic nucleation

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Abstract

There has been much interest in the role of solution chemistry in determining the polymorphic formation of organic crystals. For convenience, the predominantly investigated systems are those that contain distinct building blocks among the polymorphs; in this work, an important drug excipient, D-mannitol (D-man), was selected as a case study, which represents a polymorphic system that only has the same building blocks. By employing the Hirshfeld surface analysis and molecular dynamics (MD) simulations, D-man's crystal packing and the solvation nature in different solvents were studied on the molecular level. The results suggest that there is a direct link between the solution speciation and crystal structure, and two distinct solvation modes were identified along with their impacts on nucleation. This study indicates the significant role of solvation in determining D-man's nucleation and offers new insights into the research on systems that do not have distinct building blocks among the polymorphs.

Graphical abstract: Revealing the roles of solvation in D-mannitol's polymorphic nucleation

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Publication details

The article was received on 23 Jul 2018, accepted on 10 Sep 2018 and first published on 12 Sep 2018


Article type: Paper
DOI: 10.1039/C8CE01222A
Citation: CrystEngComm, 2018,20, 7435-7445
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    Revealing the roles of solvation in D-mannitol's polymorphic nucleation

    S. Liu, S. Xu, W. Tang, B. Yu, B. Hou and J. Gong, CrystEngComm, 2018, 20, 7435
    DOI: 10.1039/C8CE01222A

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