Shape prediction for supramolecular organic nanostructures: [4 + 4] macrocyclic tetrapods

Briggs, ME ORCID: 0000-0003-1474-1267, Jelfs, KE, Chong, SY ORCID: 0000-0002-3095-875X, Lester, C, Schmidtmann, M, Adams, DJ and Cooper, AI ORCID: 0000-0003-0201-1021 (2013) Shape prediction for supramolecular organic nanostructures: [4 + 4] macrocyclic tetrapods Crystal Growth and Design, 13 (11). pp. 4993-5000. ISSN 1528-7483, 1528-7505

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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:	01 Mar 2026 06:18
DOI:	10.1021/cg401171v
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/2006881
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