Characterizing the structure of organic molecules of intrinsic microporosity by molecular simulations and X-ray scattering

Lauren J. Abbott, Amanda G. McDermott, Annalaura Del Regno, Rupert G.D. Taylor, C. Grazia Bezzu, Kadhum J. Msayib, Neil B. McKeown, Flor R. Siperstein, James Runt, Coray M. Colina

Research output: Contribution to journalArticlepeer-review

51 Scopus citations


The design of a new class of materials, called organic molecules of intrinsic microporosity (OMIMs), incorporates awkward, concave shapes to prevent efficient packing of molecules, resulting in microporosity. This work presents predictive molecular simulations and experimental wide-angle X-ray scattering (WAXS) for a series of biphenyl-core OMIMs with varying end-group geometries. Development of the utilized simulation protocol was based on comparison of several simulation methods to WAXS patterns. In addition, examination of the simulated structures has facilitated the assignment of WAXS features to specific intra- and intermolecular distances, making this a useful tool for characterizing the packing behavior of this class of materials. Analysis of the simulations suggested that OMIMs had greater microporosity when the molecules were the most shape-persistent, which required rigid structures and bulky end groups. The simulation protocol presented here allows for predictive, presynthesis screening of OMIMs and similar complex molecules to enhance understanding of their structures and aid in future design efforts.

Original languageEnglish (US)
Pages (from-to)355-364
Number of pages10
JournalJournal of Physical Chemistry B
Issue number1
StatePublished - Jan 10 2013

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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