遇见数据集

Is polarization important in cation-π interactions?

收藏
PubMed Central1998-05-26 更新2026-05-02 收录
官方服务:

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.

创建时间:
1998-05-26
二维码
社区交流群
二维码
科研交流群
商业服务