极化在阳离子-π相互作用中重要吗？
Is polarization important in cation-pi interactions?
作者信息
Cubero E, Luque F J, Orozco M
机构信息
Departament de Bioquimica, Facultat de Quimica, Universitat de Barcelona, Marti i Franques 1, Barcelona 08028, Spain.
出版信息
Proc Natl Acad Sci U S A. 1998 May 26;95(11):5976-80. doi: 10.1073/pnas.95.11.5976.
Abstract
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.
摘要
阳离子→芳香族极化效应在阳离子-π相互作用中的重要性已得到探索。理论计算表明，极化对阳离子-芳香族相互作用有很大贡献，尤其是对阳离子-π相互作用。对于一系列具有相似芳香核的化合物，极化是恒定的，对相对阳离子结合能的影响较小。然而，当芳香核发生变化时，极化贡献可能会非常不同。我们发现，具有极化作用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且强大的工具。
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