Presence of Short Intermolecular Contacts Screens for Kinetic Stability in Packing Polymorphs

Geoffrey E. Purdum, Nicholas G. Telesz, Karol Jarolimek, Sean M. Ryno, Thomas Gessner, Nicholas C. Davy, Anthony J. Petty, Yonggang Zhen, Ying Shu, Antonio Facchetti, Gavin E. Collis, Wenping Hu, Chao Wu, John E. Anthony, R. Thomas Weitz, Chad Risko, Yueh Lin Loo

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

Polymorphism is pervasive in molecular solids. While computational predictions of the molecular polymorphic landscape have improved significantly, identifying which polymorphs are preferentially accessed and experimentally stable remains a challenge. We report a framework that correlates short intermolecular contacts with polymorphic stability. The presence of short contacts between neighboring molecules prevents structural rearrangement and stabilizes the packing arrangement, even when the stabilized polymorph is not enthalpically favored. In the absence of such intermolecular short contacts, the molecules have added degrees of freedom for structural rearrangement, and solid-solid polymorphic transformations occur readily. Starting with a series of core-halogenated naphthalene tetracarboxylic diimides, we establish this framework with the packing polymorphs of more than 20 compounds, ranging from molecular semiconductors to pharmaceutics and biological building blocks. This framework, widely applicable across molecular solids, can help refine computational predictions by identifying the polymorphs that are kinetically stable.

Original languageEnglish (US)
Pages (from-to)7519-7525
Number of pages7
JournalJournal of the American Chemical Society
Volume140
Issue number24
DOIs
StatePublished - Jun 20 2018

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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    Purdum, G. E., Telesz, N. G., Jarolimek, K., Ryno, S. M., Gessner, T., Davy, N. C., Petty, A. J., Zhen, Y., Shu, Y., Facchetti, A., Collis, G. E., Hu, W., Wu, C., Anthony, J. E., Weitz, R. T., Risko, C., & Loo, Y. L. (2018). Presence of Short Intermolecular Contacts Screens for Kinetic Stability in Packing Polymorphs. Journal of the American Chemical Society, 140(24), 7519-7525. https://doi.org/10.1021/jacs.8b01421