Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity,Wiley Interdisciplinary Reviews: Computational Molecular Science

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Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2018-12-14 , DOI: 10.1002/wcms.1404
Miquel Solà ₁

Affiliation

Most of the archetypal aromatic compounds present high symmetry and have degenerate highest‐occupied molecular orbitals. These orbitals can be fully occupied resulting in a closed‐shell structure or can be same‐spin half‐filled. This closed‐shell or same‐spin half‐filled electronic structure provides an extra stabilization and it is the origin of several rules of aromaticity such as the Hückel 4N + 2 rule, the lowest‐lying triplet excited state 4N Baird rule, the 4N rule in Möbius‐type conformation, the 4N + 2 Wade–Mingos rule in closo boranes or the 2(N + 1)² Hirsch rule in spherical aromatic species. Combinations of some of these rules of aromaticity can be found in some particular species. Examples of these combinations will be discussed and the validity of some of these rules will be assessed. Moreover, it is possible to establish connections with some of these rules of (anti)aromaticity and, therefore, they can be partially generalized, which represents a step forward to a future unified theory of aromaticity.

中文翻译：

连接和组合芳香性规则。迈向统一的芳香理论

大多数原型芳族化合物具有高度对称性，并具有退化的最高占据分子轨道。这些轨道可以被完全占据，从而形成封闭壳结构，或者可以被同心半填充。这种闭壳或同心半填充电子结构提供了额外的稳定性，并且它是多种芳香性规则的起源，例如Hückel4 N + 2规则，最低的三重态激发态4 N Baird规则， 4 ñ规则在莫比乌斯型构象，4 ñ 在+ 2瓦德-Mingos规则闭合碳硼烷或2（ñ + 1）²Hirsch规则适用于球形芳香族物质。在某些特定物种中可以找到这些芳香规则中的某些组合。将讨论这些组合的示例，并将评估其中一些规则的有效性。此外，有可能与（反）芳香性规则中的某些规则建立联系，因此，可以对它们进行部分概括，这代表着朝着未来统一的芳香性理论迈出的一步。

更新日期：2018-12-14

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