Dynamics of Carbonium Ions Solvated by Molecular Hydrogen: CH5+(H2)n (n = 1, 2, 3)
Dynamics of Carbonium Ions Solvated by Molecular Hydrogen: CH5+(H2)n (n = 1, 2, 3)
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氢分子溶剂化碳正离子的动力学：CH5 (H2)n (n = 1, 2, 3)
DOI：
10.1126/science.269.5220.57
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发表时间：
1995
期刊：
影响因子：
56.9
通讯作者：
Yuan
中科院分区：
文献类型：
--
作者：
D. Boo;Zhe Liu;A. Suits;John S. Tse;Yuan
通过测量储存在离子阱中的内冷CH ~（5+）（H ~ 2）~ n（n = 1，2，3）的红外光谱，研究了碳正离子（CH ~（5+））的动力学.第一性原理分子动力学方法被用来直接模拟这些离子络合物的内部运动。结合实验和理论的努力证实了预期的混乱运动在CH 5+核心，并揭示了溶剂分子氢在减缓混乱的效果。结果表明，使用溶剂分子来稳定松软的CH 5+离子，以使其适合光谱研究的可行性。
The dynamics of the carbonium ion (CH5+), a highly reactive intermediate with no equilibrium structure, was studied by measuring the infrared spectra for internally cold CH5+(H2)n(n = 1, 2, 3) stored in an ion trap. First-principle molecular dynamics methods were used to directly simulate the internal motion for these ionic complexes. The combined experimental and theoretical efforts substantiated the anticipated scrambling motion in the CH5+ core and revealed the effect of the solvent molecular hydrogen in slowing down the scrambling. The results indicate the feasibility of using solvent molecules to stabilize the floppy CH5+ ion in order to make it amenable to spectroscopic study.