Interpretation of the solvent effect on the screening constant of Xe‐129
Interpretation of the solvent effect on the screening constant of Xe‐129
复制标题
溶剂对 Xe-129 筛选常数影响的解释
DOI：
10.1002/mrc.1260271009
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发表时间：
1989
影响因子：
2
通讯作者：
J. Reisse
中科院分区：
文献类型：
--
作者：
M. Luhmer;A. Dejaegere;J. Reisse
氙单原子分子的化学位移（δ）对环境非常敏感。这种转变的主要原因是溶剂和氙分子之间的范德华相互作用。通常，溶剂效应是通过反应场模型来解释的。这种方法导致寻找δ和溶剂折射率的平方函数之间的相关性[f(n2)]。本文说明了使用我们实验室开发的理论模型来解释溶剂对氙化学位移的影响。该模型可以计算不同溶剂的氙溶剂分散能（Edis），以及Edis与δ的相关性。Edis - δ相关性明显优于f(n2) - δ相关性。
The chemical shift (δ) of a xenon monoatomic molecule is very sensitive to the environment. The major contribution to this shift arises from the van der Waals interactions between the solvent and the xenon molecules. Usually, this solvent effect is interpreted via a reaction field model. This approach leads to a search for a correlation between δ and a function of the square of the refractive index of the solvent [f(n2)]. This paper illustrates the use of a theoretical model developed in our laboratory for the interpretation of the solvent effect on the xenon chemical shift. This model allowed the calculation of the xenon‐solvent dispersion energy (Edis) for different solvents, and the correlation of Edis with δ. The Edis‐δ correlation is clearly better than the f(n2)‐δ correlation.