title: Structural criteria for the rational design of selective ligands: convergent hydrogen bonding sites for the nitrate anion.
abstract: A large number of crystal structures are analyzed to characterize the structural aspects of hydrogen bonding interactions with the NO(3)(-) anion. Further insight is provided by the use of electronic structure calculations to determine stable geometries and interaction energies for NO(3)(-) complexes with several simple hydrogen bond donor groups, including water, methanol, N-methylform-amide, and methane. The results establish the existence of a clear set of structural criteria for the rational design of molecular receptors that complex the NO(3)(-) anion through hydrogen bonding interactions.
authors.affiliation: Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. ben.hay@pnl.gov
authors.forename: Benjamin P
authors.initials: BP
authors.lastname: Hay
authors.forename: Maciej
authors.initials: M
authors.lastname: Gutowski
authors.forename: David A
authors.initials: DA
authors.lastname: Dixon
authors.forename: Jorge
authors.initials: J
authors.lastname: Garza
authors.forename: Rubicelia
authors.initials: R
authors.lastname: Vargas
authors.forename: Bruce A
authors.initials: BA
authors.lastname: Moyer