cg401171v_si_002.cif (208.66 kB)

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

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posted on 06.11.2013, 00:00 by Michael E. Briggs, Kim E. Jelfs, Samantha Y. Chong, Catherine Lester, Marc Schmidtmann, Dave J. Adams, Andrew I. Cooper
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.