This research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US DOE, under contract number DE-AC05-00OR22725 with ORNL, managed and operated by UT-Battelle, LLC. A portion of the receptor synthesis and characterization was conducted at the Center for Nanophase Materials Sciences at ORNL under user proposal 2007-226, sponsored by the Division of Scientific User Facilities, Office of Basic Energy Sciences, US DOE.
1521-3773/asset/2002_left.gif?v=1&s=ac6b0d94a94d7ce7a210002b8096b42feffc0bcf)
1521-3773/asset/olbannercenter.gif?v=1&s=c083e1920cd41ed129901c116018eab93b5ad3c4)
1521-3773/asset/2002_right.gif?v=1&s=451042aa3415ae3ad0729984d26dee1866aca82e)
Communication
Computer-Aided Design of a Sulfate-Encapsulating Receptor†
Article first published online: 17 APR 2009
DOI: 10.1002/anie.200900108
Copyright © 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Custelcean, R., Bosano, J., Bonnesen, Peter V., Kertesz, V. and Hay, Benjamin P. (2009), Computer-Aided Design of a Sulfate-Encapsulating Receptor. Angew. Chem. Int. Ed., 48: 4025–4029. doi: 10.1002/anie.200900108
- †
Publication History
- Issue published online: 12 MAY 2009
- Article first published online: 17 APR 2009
- Manuscript Received: 7 JAN 2009
Funded by
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US DOE. Grant Number: DE-AC05-00OR22725
- Division of Scientific User Facilities, Office of Basic Energy Sciences, US DOE
Keywords:
- anions;
- cage compounds;
- hydrogen bonds;
- self-assembly;
- supramolecular chemistry
Abstract
Custom built: A promising new approach towards more efficient self-assembled cage receptors through computer-aided design is demonstrated. The resulting M4L6 tetrahedral cage, internally functionalized with accurately positioned urea hydrogen-bonding groups (see structure; yellow: predicted, blue: experimental, space-filling: SO42−), proved to be a remarkably strong sulfate receptor in water.