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

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 s...

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Veröffentlicht in:	Journal of the American Chemical Society 2005-02, Vol.127 (6), p.1810-1819
Hauptverfasser:	Hay, Benjamin P, Firman, Timothy K, Moyer, Bruce A
Format:	Artikel
Sprache:	eng
Schlagworte:	ANION ANIONS Atomic and molecular physics BINDING ENERGY Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) CHLORIDES Density-functional theory DESIGN DONOR ELECTRONIC STRUCTURE Electronic structure of atoms, molecules and their ions: theory ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY Exact sciences and technology HOSTS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY LIGANDS MORPHOLOGY NITRITES OXYCHLORIDES Physics RECOGNITION SHAPE UREA
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Zusammenfassung:	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.
ISSN:	0002-7863 1520-5126
DOI:	10.1021/ja043995k