C-H hydrogen bonding: 3. Hammett correlations for phenylacetonitriles and tetrafluorobenzenes with HMPA

Lorand J.P.

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C-H hydrogen bonding: 3. Hammett correlations for phenylacetonitriles and tetrafluorobenzenes with HMPA

机译：C-H氢键：3. HMPA用于苯乙腈和四氟苯的哈米特相关性

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Understanding the hydrogen bond, or H-bond, arguably the strongest known intermolecular attractive force, is of great importance. Models of H-bonding hold that both electrostatic and covalent components are at work. H-bonding of C-H bonds, and thus presumably other A-H bonds, is greatly facilitated by polar substituents. We have found that equilibrium constants, K, for C-H H-bonding in series of phenylacetonitriles and tetrafluorobenzenes with HMPA are closely correlated by the Hammett equation. That is, K values vary as substituents of different polarities are introduced at positions remote from the donor C-H bond. This result is consistent with a significant electrostatic component in these examples of H-bonding. It may, however, also be explained by interaction with the σ* orbital of the C-H bond, which is involved in the covalent component of the H-bond. Theoretical models need to be applied to this and other cases.

机译：了解氢键或H键（可以说是已知的最强分子间吸引力）非常重要。 H键的模型认为静电和共价成分都在起作用。极性取代基极大地促进了C-H键的H键键合，因此可能是其他A-H键的H键键合。我们发现，通过Hammett方程，一系列带有HMPA的苯乙腈和四氟苯的C-H H键的平衡常数K紧密相关。即，随着在远离供体C-H键的位置引入不同极性的取代基，K值变化。该结果与在H键的这些实例中显着的静电成分一致。但是，也可以通过与C-H键的σ*轨道相互作用来解释，C-H键与H-键的共价成分有关。理论模型需要应用于这种情况和其他情况。

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《Journal of Physical Organic Chemistry》 |2011年第4期|共7页
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Lorand J.P.;
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中图分类有机化学一般性问题;
关键词
α-nitrotoluenes; Hammett equation; hydrogen bonding; phenylacetonitriles; tetrafluorobenzenes;

机译：α-硝基甲苯;Hammett方程;氢键;苯乙腈;四氟苯;

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C-H hydrogen bonding: 3. Hammett correlations for phenylacetonitriles and tetrafluorobenzenes with HMPA

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