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

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• 作者：Michael E. Briggs ; Kim E. Jelfs ; Samantha Y. Chong ; Catherine Lester ; Marc Schmidtmann ; Dave J. Adams ; Andrew I. Cooper
• 刊名：Crystal Growth & Design
• 出版年：2013
• 出版时间：November 6, 2013
• 年：2013
• 卷：13
• 期：11
• 页码：4993-5000
• 全文大小：415K
• 年卷期：v.13,no.11(November 6, 2013)
• ISSN：1528-7505

文摘

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.