Leung Kevin
Sandia National Laboratories, MS 1415, Albuquerque, NM 87185, United States.
Biophys Chem. 2006 Dec 1;124(3):222-8. doi: 10.1016/j.bpc.2006.04.001. Epub 2006 Apr 19.
We apply ab initio molecular dynamics (AIMD) to study the hydration structures and electronic properties of the formohydroxamate anion in liquid water. We consider the cis- nitrogen-deprotonated, cis- oxygen-deprotonated, and trans- oxygen-deprotonated formohydroxamate tautomers. They form an average of 6.3, 6.9, and 6.0 hydrogen bonds with water molecules, respectively. The predicted pair correlation functions and time dependence of the hydration numbers suggest that water is highly structured around the nominally negatively charged oxime oxygen in O-deprotonated tautomers but significantly less so around the nitrogen atom in the N-deprotonated species. Wannier function analysis suggests that, in the O-deprotonated anions, the negative charge is concentrated on the oxime oxygen, while in the N-deprotonated case, it is partially delocalized between the nitrogen and the adjoining oxime oxygen atom.
我们应用从头算分子动力学（AIMD）来研究液体水中甲酰异羟肟酸根阴离子的水合结构和电子性质。我们考虑了顺式氮去质子化、顺式氧去质子化和反式氧去质子化的甲酰异羟肟酸互变异构体。它们分别与水分子平均形成6.3、6.9和6.0个氢键。预测的对关联函数和水合数的时间依赖性表明，在氧去质子化互变异构体中，水在名义上带负电荷的肟氧周围具有高度结构化，但在氮去质子化物种中围绕氮原子的结构化程度明显较低。万尼尔函数分析表明，在氧去质子化阴离子中，负电荷集中在肟氧上，而在氮去质子化情况下，负电荷部分离域于氮和相邻的肟氧原子之间。
