Is polarization important in cation-π interactions?
Is polarization important in cation-π interactions?
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DOI：
10.1073/pnas.95.11.5976
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发表时间：
1998-05-26
影响因子：
11.1
通讯作者：
Orozco, M
中科院分区：
文献类型：
--
作者：
Cubero, E;Luque, FJ;Orozco, M
探讨了阳离子--芳香族极化效应对阳离子-pi相互作用的重要性。理论计算表明，极化对阳离子-芳香族相互作用，特别是阳离子-pi相互作用有很大的贡献。对于具有相似芳香核的一系列化合物，极化是恒定的，并且对相对阳离子结合能影响很小。然而，当芳香族核改变时，极化贡献可能会有很大的不同。我们发现，带极化的广义分子相互作用势是预测芳香族化合物阳离子结合的一种非常快速和有力的工具。
The importance of cation-->aromatic polarization effects on cation-pi interactions has been explored. Theoretical calculations demonstrate that polarization is a large contribution to cation-aromatic interactions, and particularly to cation-pi interactions. For a series of compounds with a similar aromatic core, polarization is constant and makes small influence in the relative cation-binding energies. However, when the aromatic core changes polarization contributions might be very different. We found that the generalized molecular interaction potential with polarization is a very fast and powerful tool for the prediction of cation binding of aromatic compounds.