Nature of second hydration shell in Mn +2 -aquoion system: Influence on proton relaxivity in nuclear magnetic resonance
Nature of second hydration shell in Mn +2 -aquoion system: Influence on proton relaxivity in nuclear magnetic resonance
复制标题
Mn 2 -水离子体系中第二水合壳层的性质：对核磁共振中质子弛豫率的影响
DOI：
10.1063/1.459742
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发表时间：
1991
影响因子：
4.4
通讯作者：
T. P. Das
中科院分区：
文献类型：
--
作者：
K. Lata;N. Sahoo;T. P. Das
使用无限制的 Hartree-Fock 程序，我们研究了 Mn+2-aquoion 系统第二水合壳层中水分子的数量和位置。考虑了第二水化壳的两种排列，一种涉及 8 个水分子，位于 Mn+2 离子位于体中心的立方体的体对角线上，另一种涉及 12 个水分子，位于 Mn+2 离子与立方体侧面中点的连线方向。在第一水化壳中存在六个水分子的八面体排列的情况下，考虑了第二水化壳的这两种排列。相对于水分子第二壳层的金属-氧距离，复合簇的总能量被最小化，以确定两种情况下的平衡几何形状。从水合能的考虑来看，八分子构型被发现更可能是第二个水合壳层，即金属-氧二分子构型。
Using the unrestricted Hartree–Fock procedure, we have studied the numbers and locations of water molecules in the second hydration shells of the Mn+2–aquoion system. Two arrangements for the second hydration shell were considered, one involving 8 water molecules located along the body diagonals of a cube with Mn+2 ion at the body center and the other with 12 water molecules located in the directions of the lines joining the Mn+2 ion and the midpoints of the sides of the cube. Both these arrangements of the second hydration shells were considered in the presence of the octahedral arrangement of six water molecules in the first hydration shell. The total energies of the composite clusters were minimized with respect to the metal–oxygen distance for the second shell of water molecules to determine the equilibrium geometries in the two cases. From a consideration of the hydration energies, the eight‐molecule configuration was found to be the more likely one for the second hydration shell, the metal–oxygen di...
影响因子：
3.3
作者：
KOENIG, SH;BROWN, RD;SPILLER, M
通讯作者：
SPILLER, M