The role of solvent models in stabilizing nonclassical ions
The role of solvent models in stabilizing nonclassical ions
复制标题
溶剂模型在稳定非经典离子中的作用
DOI：
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发表时间：
1987
期刊：
影响因子：
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通讯作者：
B. L. Tembe
中科院分区：
文献类型：
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作者：
C Satheesan Babu;B. L. Tembe
用分子动力学方法模拟了2-乙酰基阳离子在模型溶剂中的经典和非经典体系。由于模型溶剂介质的两种离子的稳定化能量的比较表明，两种离子的稳定化能量的差异小于1千卡/摩尔。
A molecular dynamics simulation is performed for a system of classical and nonclassical 2-norbornyl cations surrounded by a model solvent. Comparison of the energies of stabilization of the two ions due to the model solvent medium indicates that the difference in stabilization energies of the two ions is less than 1 kcal/mol.