Nucleophilic substitution: A charge density perspective (Review)

Jones T.E.

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Nucleophilic substitution: A charge density perspective (Review)

机译：亲核取代：电荷密度的观点（综述）

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A general description of nucleophilic reactions is developed using bond bundles, an extension of the quantum theory of atoms in molecules, allowing novel activating groups to be predicted for aromatic rings. Reactivity is found to be related to both the shape of the bond bundle between the substrate and leaving group and the presence of nonbonding regions. Closed bond bundles are shown to be more reactive than open ones, while nonbonding regions also increase reactivity. The advantage of this approach is that it can be employed to investigate all molecular and solid-state systems. By way of example I use this model to rationalize two anomalously reactive systems: strained heterocyclic rings and sulfide-activated aromatic rings.

机译：亲核反应的一般描述是使用键束开发的，键束是分子中原子量子理论的延伸，可以预测芳香环的新活化基团。发现反应性与底物和离去基团之间的键束的形状以及非键合区域的存在有关。已显示，封闭的键束比开放的键束更具反应性，而非键合区域也可提高反应活性。这种方法的优点是可以用来研究所有分子和固态系统。举例来说，我使用此模型来合理化两个异常反应系统：应变杂环和硫化物活化的芳环。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2012年第16期|共5页
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Jones T.E.;
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1. Nucleophilic substitution: A charge density perspective (Review) [J] . Jones T.E. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2012,第16期

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机译：对活化双键的亲核加成：从电荷密度的拉普拉斯算子预测反应性

Nucleophilic substitution: A charge density perspective (Review)

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