Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation
Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation
复制标题
水溶液中 Cr(III) 离子的结构和动力学：从头算 QM/MM 分子动力学模拟
DOI：
10.1002/jcc.20085
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发表时间：
2004
影响因子：
3
通讯作者：
B. Rode
中科院分区：
文献类型：
--
作者：
Chinapong Kritayakornupong;K. Plankensteiner;B. Rode
采用从头算量子力学/分子力学（QM/MM）相结合的分子动力学模拟方法研究了水溶液中Cr（III）离子的结构和动力学性质。通过径向分布函数、配位数和角分布确定了Cr（III）的水化结构。QM/MM模拟得到第一和第二水化壳的配位数分别为6和15.4。第一水化壳在动力学上是惰性的，但绝不是刚性的，第一水化壳几何形状的变化导致了Cr(H2O) 63+振动谱的明显分裂。水配体在第二层水化壳中的平均停留时间为22 ps，明显短于实验估定值。QM/MM模拟得到的水化能为- 1108±7 kcal/mol，与实验水化焓值吻合较好。©2004 Wiley期刊公司[J] .计算机工程学报，2009,31 (2):559 - 563
Structural and dynamical properties of the Cr(III) ion in aqueous solution have been investigated using a combined ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation. The hydration structure of Cr(III) was determined in terms of radial distribution functions, coordination numbers, and angular distributions. The QM/MM simulation gives coordination numbers of 6 and 15.4 for the first and second hydration shell, respectively. The first hydration shell is kinetically very inert but by no means rigid and variations of the first hydration shell geometry lead to distinct splitting in the vibrational spectra of Cr(H2O) 63+ . A mean residence time of 22 ps was obtained for water ligands residing in the second hydration shell, which is remarkably shorter than the experimentally estimated value. The hydration energy of −1108 ± 7 kcal/mol, obtained from the QM/MM simulation, corresponds well to the experimental hydration enthalpy value. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1576–1583, 2004