☆ 4.7 Article

Shape Prediction for Supramolecular Organic Nanostructures: [4+4] Macrocyclic Tetrapods

CRYSTAL GROWTH & DESIGN (2013)

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期刊

CRYSTAL GROWTH & DESIGN
卷 13, 期 11, 页码 4993-5000

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AMER CHEMICAL SOC
DOI: 10.1021/cg401171v

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Chemistry, Multidisciplinary Crystallography Materials Science, Multidisciplinary

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  1. Engineering & Physical Sciences Research Council (EPSRC) [EP/H000925/1]
  2. Royal Society
  3. Engineering and Physical Sciences Research Council [EP/F067496/1, EP/H000925/1] Funding Source: researchfish
  4. EPSRC [EP/H000925/1, EP/F067496/1] Funding Source: UKRI

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Two [4 + 4] imine cages were synthesized with a unique macrocyclic tetrapod shape. The 3-dimensional structures of both molecules were predicted a priori by using conformer searching routines, illustrating a computational strategy with the potential to target new organic molecules with shape-persistent, intrinsic pores. These methods, in combination with crystal structure prediction, form part of a broader strategy for the computationally led synthesis of functional organic solids.

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