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 |
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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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