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.
Text
Briggs_Shape Prediction_Tetrapod paper.docx - Unspecified Download (1MB) |
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 |
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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 |