Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6119, United States.
Inorg Chem. 2011 Mar 21;50(6):2599-605. doi: 10.1021/ic102448q. Epub 2011 Feb 3.
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) species, they are attracted to the oxo groups in UO(2)(OH(2))(2)(NO(3))(2), UO(2)(NO(3))(3), and UO(2)Cl(4) 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.
密度泛函理论计算已被用于评估一系列铀酰配合物与氢键供体基团之间相互作用的几何形状和能量。结果表明，尽管传统的氢键供体基团被[UO2(OH2)5]2+物种中的氧基团排斥，但它们被[UO2(OH2)2(NO3)2]0、[UO2(NO3)3]-和[UO2Cl4]2-物种中的氧基团吸引。氢键强度取决于赤道配位，并可以超过 15 kcal mol-1。结果还表明，铀酰氧受体存在方向性，对线性 U=O---H 角具有较弱的偏好。
