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Structural design criteria for anion hosts: strategies for achieving anion shape recognition through the
Benjamin P Hay1, Timothy K Firman, Bruce A Moyer
1Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA. ben.hay@pnl.gov
Abstract:
The arrangement of urea ligands about different shaped anions has been evaluated with electronic structure calculations. Geometries and binding energies are reported for urea complexes with Cl-, NO(3)-, and ClO(4)-. The results yield new insight into the nature of urea-anion interactions and provide structural criteria for the deliberate design of anion selective receptors containing two or more urea donor groups.
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