Can lone pairs bind to a π system?: The water•••hexafluorobenzene interaction
Can lone pairs bind to a π system?: The water•••hexafluorobenzene interaction
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DOI：
10.1021/ol990577p
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发表时间：
1999-07-15
期刊：
影响因子：
5.2
通讯作者：
Dougherty, DA
中科院分区：
文献类型：
--
作者：
Gallivan, JP;Dougherty, DA
从头计算揭示了水和六氟苯之间的重要结合相互作用，其几何形状将氧孤对直接指向π系统的表面。几何形状是预期从静电论证强调实质性的四极矩芳香族。第二，离轴几何也被发现，这也符合一个实质性的静电相互作用。
[GRAPHICS]Ab initio calculations reveal a significant binding interaction between water and hexafluorobenzene in a geometry that points the oxygen lone pairs directly into the face of the pi system. The geometry is as anticipated from electrostatic arguments emphasizing the substantial quadrupole moment of the aromatic. A second, off axis geometry is also found which is also consistent with a substantial electrostatic interaction.