title: Structural design criteria for anion hosts: strategies for achieving anion shape recognition through the complementary placement of urea donor groups.
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.
authors.affiliation: Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA. ben.hay@pnl.gov
authors.forename: Benjamin P
authors.initials: BP
authors.lastname: Hay
authors.forename: Timothy K
authors.initials: TK
authors.lastname: Firman
authors.forename: Bruce A
authors.initials: BA
authors.lastname: Moyer