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Cover Image, Volume 35, Issue 3 Journal of Computational Chemistry 35

Article first published online: 25 DEC 2013 | DOI: 10.1002/jcc.23520

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When capturing molecules, the catcher needs to fit like a glove around its target. The weak interactions between a buckyball and a series of corannulene-derived buckybowls are analyzed for possible substitution patterns that improve the bonding between the two. More important than a description of the interaction is a reliable way to experimentally establish a binding constant for the molecular capture. To this end, Ivan Welsh and Matthias Lein on page 181 analyze and predict the NMR chemical shifts of selected protons that can be used when new catch-and-release compounds are designed.

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