Revealing the roles of solvation in D-mannitol's polymorphic nucleation. Issue 46 (3rd October 2018)

• Record Type: Journal Article
• Authors: Liu, Shiyuan; Xu, Shijie; Tang, Weiwei; Yu, Bo; Hou, Baohong; Gong, Junbo
• Is Part Of: CrystEngComm. Volume 20:Issue 46(2018)
• Page Start: 7435
• Page End: 7445
• Publication Date: 2018-10-03
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/c8ce01222a
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : Using the different solvating powers of solvents, molecular distribution within solutions can be changed, leading to distinct solvation patterns that ultimately affect polymorphic outcomes. 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.