title: Role of the uranyl oxo group as a hydrogen bond acceptor.
abstract: Density functional theory calculations have been used to evaluate the geometries and energetics of interactions between a number of uranyl complexes and hydrogen bond donor groups. The results reveal that although traditional hydrogen bond donors are repelled by the oxo group in the [UO(2)(OH(2))(5)](2+) species, they are attracted to the oxo groups in [UO(2)(OH(2))(2)(NO(3))(2)](0), [UO(2)(NO(3))(3)](-), and [UO(2)Cl(4)](2-) species. Hydrogen bond strength depends on the equatorial ligation and can exceed 15 kcal mol(-1). The results also reveal the existence of directionality at the uranyl oxo acceptor, with a weak preference for linear U═O---H angles.
authors.affiliation: Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6119, United States.
authors.forename: Lori A
authors.initials: LA
authors.lastname: Watson
authors.forename: Benjamin P
authors.initials: BP
authors.lastname: Hay
mesh_terms: D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics; D017974:Uranium Compounds / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D017974:Uranium Compounds; C012597:uranium dioxide