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Cover Image, Volume 35, Issue 3
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23520
Subject(s) - cover (algebra) , welsh , computer science , volume (thermodynamics) , citation , image (mathematics) , chemical shift , information retrieval , chemistry , library science , artificial intelligence , physics , geography , archaeology , thermodynamics , engineering , mechanical engineering
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.