Preference for Na+−π Binding over Na+−Dipole Binding in Na+−Arene Interactions

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• 作者：Michelle Watt ; JiYoung Hwang ; Kevin W. Cormier ; Michael Lewis
• 刊名：Journal of Physical Chemistry A
• 出版年：2009
• 出版时间：May 28, 2009
• 年：2009
• 卷：113
• 期：21
• 页码：6192-6196
• 全文大小：148K
• 年卷期：v.113,no.21(May 28, 2009)
• ISSN：1520-5215

文摘

The cation binding of dipolar aromatics was investigated employing computational techniques. In most cases, cation binding at the π region of the aromatic (the cation−π interaction), which can be thought of as a cation−quadrupole interaction, is preferred over cation binding at the negative end of the dipole moment. Surprisingly, in some cases, the cation−dipole complex is not even a minimum on the potential energy surface.