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Revealing the Roles of Solvation in D-mannitol’s Polymorphic Nucleation

Abstract

There has been much interest in the role of solution chemistry in determining polymorphic formation of organic crystals. For convenience, systems predominantly investigated by now are those contain distinct building blocks among polymorphs, while in this work, an important drug excipient - D-mannitol (D-man) was selected as a case study, which represents a polymorphic system only has the same building block. By employing 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 with their impacts on nucleation were identified. This study indicated the significant role of solvation in determining D-man’s nucleation, and offered new insights into the research of systems which do not have distinct building blocks among polymorphs.

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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, Accepted Manuscript
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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, Accepted Manuscript , DOI: 10.1039/C8CE01222A

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