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

Briggs, M. E., Jelfs, K. E., Chong, S. Y., Lester, C., Schmidtmann, M., Adams, D. J. and Cooper, A. I. (2013) Shape prediction for supramolecular organic nanostructures: [4 + 4] macrocyclic tetrapods. Crystal Growth and Design, 13(11), pp. 4993-5000. (doi: 10.1021/cg401171v)

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Abstract

Two [4 + 4] imine cages were synthesized with a unique macrocyclic tetrapod shape. Their three-dimensional molecular structures were predicted a priori using conformer searching routines, illustrating a computational strategy with the potential to target new organic molecules with specified shapes. These methods, combined with crystal structure prediction, form part of a broader strategy for the computationally led synthesis of functional organic solids.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Schmidtmann, Mr Marc and Adams, Dave
Authors: Briggs, M. E., Jelfs, K. E., Chong, S. Y., Lester, C., Schmidtmann, M., Adams, D. J., and Cooper, A. I.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Crystal Growth and Design
Publisher:American Chemical Society
ISSN:1528-7483
ISSN (Online):1528-7505
Published Online:12 September 2013

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