Re-Examination of Some Carbocations. Structures, Energies, and Charge Distributions.,The Journal of Organic Chemistry

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Re-Examination of Some Carbocations. Structures, Energies, and Charge Distributions.
The Journal of Organic Chemistry ( IF 3.3 ) Pub Date : 2020-08-18 , DOI: 10.1021/acs.joc.0c01469
Kenneth B Wiberg ₁ , Paul R Rablen ₂

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Chemists have had a long-standing interest in reactive intermediates such as carbenes, carbon radicals, carbanions, and carbocations. Carbocations are an interesting part of this group because of their tendency to undergo rearrangement, sometimes forming bridged ions, as well as their ability in many cases of spreading out the positive charge over several atoms. We have re-examined some of these cases using high-level compound procedures, W1BD and G4, as well as by considering the charge distributions making use of the Hirshfeld method that has been shown to uniquely correlate with several types of experimental data.

中文翻译：

重新检查某些碳正离子。结构，能量和电荷分布。

化学家们对反应性中间体（如卡宾，碳自由基，碳负离子和碳正离子）有着长期的兴趣。碳正离子是该族中一个有趣的部分，因为它们倾向于发生重排，有时会形成桥联离子，并且在许多情况下它们还具有将正电荷扩散到几个原子上的能力。我们已经使用高级复合程序W1BD和G4以及考虑了使用Hirshfeld方法的电荷分布（已证明与几种类型的实验数据具有唯一关联）重新审查了其中一些情况。

更新日期：2020-09-20

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