Journal article
Combining Crystal Structure and Interaction Topology for Interpreting Functional Molecular Solids: A Study of Theophylline Cocrystals
Crystal growth & design, Vol.17(12), pp.6741-6751
12/01/2017
DOI: 10.1021/acs.cgd.7b01339
Abstract
The acoustic frequency distributions, mechanical moduli, and crystal structures for theophylline (THY) and three cocrystals are combined to illustrate how supramolecular organization and interaction topology contribute to the compaction performance of molecular solids. A novel solid form of THY, a cocrystal with 4-fluoro-3-nitrobenzoic acid (FNBA), is reported. This material adopts a 2d-layered structure and has superior tabletability relative to THY. The improved plasticity for THY- FNBA was further corroborated by Heckel analysis with THY-FNBA displaying a reduced yield pressure (Pr) relative to theophylline. The performance of THY-FNBA was further compared to a structurally similar theophylline cocrystal with acetaminophen (TI-IY APAP). Despite structural similarity, their relative compaction performance was distinct. Powder Brillouin light scattering (p-BLS) was used as an experimental measure of the interaction topologies of these materials, and through this approach, the interlayer interaction strength is shown to be weaker relative to THY-APAP. Moreover, a THY-and p-aminobenzoic acid (PABA) cocrystal was studied to contrast the performance of two columnar crystal structures, THY-PABA and THY. THY-PABA displayed a stacking structure that frustrated sli,p and the compaction performance was consequently diminished. The elasticity moduli were further determined for all materials, and both THY-APAP and THY-FNBA displayed low Young's and shear moduli and is consistent with our compaction studies.
Details
- Title: Subtitle
- Combining Crystal Structure and Interaction Topology for Interpreting Functional Molecular Solids: A Study of Theophylline Cocrystals
- Creators
- Aditya B. Singaraju - University of IowaKyle Nguyen - University of IowaPaula Gawedzki - University of IowaFischer Herald - University of IowaGavin Meyer - University of IowaDaniel Wentworth - University of IowaDale C. Swenson - University of IowaLewis L. Stevens - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Crystal growth & design, Vol.17(12), pp.6741-6751
- Publisher
- Amer Chemical Soc
- DOI
- 10.1021/acs.cgd.7b01339
- ISSN
- 1528-7483
- eISSN
- 1528-7505
- Number of pages
- 11
- Language
- English
- Date published
- 12/01/2017
- Academic Unit
- Pharmaceutical Sciences and Experimental Therapeutics; Chemistry
- Record Identifier
- 9984366014902771
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