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

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.