Structural Design Criteria for Anion Hosts: Strategies for Achieving Anion Shape Recognition through the Complementary Placement of Urea Donor Groups

J. Am. Chem. Soc., 127 (6), 1810 -1819, 2005. 10.1021/ja043995k S0002-7863(04)03995-2
Web Release Date: January 20, 2005

Structural Design Criteria for Anion Hosts: Strategies for Achieving Anion Shape Recognition through the Complementary Placement of Urea Donor Groups

Benjamin P. Hay,* Timothy K. Firman, and Bruce A. Moyer

Contribution from the Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, and Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831

ben.hay@pnl.gov

Received October 1, 2004

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^-, NO₃^-, and ClO₄^-. 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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