Ectors P, Duchstein P, Zahn D (2014)
Publication Type: Journal article
Publication year: 2014
Book Volume: 14
Pages Range: 2972-2976
Journal Issue: 6
DOI: 10.1021/cg500247c
We report on molecular dynamics simulations dedicated to the aggregation and the early stage of nucleation of benzamide molecular crystals. As suggested by an earlier study of the molecular interactions in different benzamide polymorphs, we find the solvent to take a prominent role for polymorph control. The underlying driving forces are now rationalized by in-depth investigation of the formation of dimers, subsequent molecule association, and self-organization into aggregates of up to 100 benzamide molecules. Within the forming nuclei, we identify the development of ordered molecular motifs as characteristic for either the P1 or the P3 polymorph structure. From the different structural evolution related to the two nucleation scenarios, the preference of the stable P1 form is observed in aqueous solution, whereas precipitation from the vapor exhibits a tendency for the P3 polymorph of benzamide. Whereas benzamide aggregation from the vapor is mainly driven by hydrogen bonding between benzamide molecules, aggregation in aqueous solution is dominated by segregation of the hydrophobic moieties and \textgreekp$-$\textgreekp interactions of the benzene rings.
APA:
Ectors, P., Duchstein, P., & Zahn, D. (2014). Nucleation Mechanisms of a Polymorphic Molecular Crystal: Solvent-Dependent Structural Evolution of Benzamide Aggregates. Crystal Growth & Design, 14(6), 2972-2976. https://doi.org/10.1021/cg500247c
MLA:
Ectors, Philipp, Patrick Duchstein, and Dirk Zahn. "Nucleation Mechanisms of a Polymorphic Molecular Crystal: Solvent-Dependent Structural Evolution of Benzamide Aggregates." Crystal Growth & Design 14.6 (2014): 2972-2976.
BibTeX: Download