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Is polarization important in cation-π interactions?

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PubMed Central1998-05-26 更新2026-05-02 收录
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https://pmc.ncbi.nlm.nih.gov/articles/PMC27570/
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资源简介:
The importance of cation->aromatic polarization effects on cation-π interactions has been explored. Theoretical calculations demonstrate that polarization is a large contribution to cation-aromatic interactions, and particularly to cation-π 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.
提供机构:
National Academy of Sciences
创建时间:
1998-05-26
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