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



Briggs, Michael E ORCID: 0000-0003-1474-1267, Jells, Kim E, Chong, Samantha Y ORCID: 0000-0002-3095-875X, Lester, Catherine, Schmidtmann, Marc, Adams, Dave J and Cooper, Andrew I ORCID: 0000-0003-0201-1021
(2013) Shape Prediction for Supramolecular Organic Nanostructures: [4+4] Macrocyclic Tetrapods. CRYSTAL GROWTH & DESIGN, 13 (11). pp. 4993-5000.

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Abstract

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. © 2013 American Chemical Society.

Item Type: Article
Additional Information: ## TULIP Type: Articles/Papers (Journal) ##
Uncontrolled Keywords: cages, update
Depositing User: Symplectic Admin
Date Deposited: 17 Feb 2015 11:31
Last Modified: 16 Dec 2022 02:24
DOI: 10.1021/cg401171v
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/2006881