Cover Image, Volume 35, Issue 3
Article first published online: 25 DEC 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 35, Issue 3, pages i–ii, 30 January 2014
How to Cite
(2014), Cover Image, Volume 35, Issue 3. J. Comput. Chem., 35: i–ii. doi: 10.1002/jcc.23520
- Issue published online: 25 DEC 2013
- Article first published online: 25 DEC 2013
- Cited By
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.