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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Wormholes in chemical space connecting torus knot and torus link π-electron density topologies
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Wormholes in chemical space connecting torus knot and torus link π-electron density topologies

机译:连接环结和环面的化学空间中的虫洞链接π电子密度拓扑

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Mobius aromaticities can be considered as deriving from cyclic delocalized π-electron densities ρ(r)_π which have the topological form of either a two-component torus link or a single-component torus knot. These two topological forms are distinguished by their (non-zero) linking number L_k, which describes how many times the two components of a torus link cross each other or the single component of a torus knot crosses with itself. The special case of Huckel or benzenoid aromaticity is associated with a π-electron density that takes the form of a two-component torus link for which the linking number is zero. A class of molecule has been identified which here is termed a Janus aromatic, and which bears the characteristics of both a two-component torus link and a single-component torus knot in the topology of the π-electron density. This is achieved by the formation of one (or more) wormholes or throats in the π-electron density connecting the two torus forms, which can impart a Janus-like dual personality to the aromaticity of the system. The impact of such wormholes on the overall π-delocalized aromaticity of such molecules is approximately estimated using a NICS(rcp) index, and subdivides into two types; those where the forms of aromaticity associated with a torus link and a torus knot cooperate and those where they oppose.
机译:莫比乌斯族的芳香性可以认为是由于环状离域π电子密度ρ(r)_π的存在,其拓扑形式为两组分环链或单组分环结。这两种拓扑形式的区别在于它们的链接数L_k(非零),该链接数L_k描述了圆环链接的两个分量彼此交叉多少次,或者圆环结的单个分量相互交叉了多少次。 Huckel或Benzenoid芳香性的特殊情况与π电子密度有关,该π电子密度采取两组分环面形式,其连接数为零。已经鉴定出一类分子,在此被称为Janus芳族,并且在π电子密度的拓扑结构中具有两组分环面连接和单组分环面结的特征。这是通过在两个电子形式的π电子密度中形成一个(或多个)虫洞或喉咙来实现的,这可以使系统的芳香性具有类似于Janus的双重性格。使用NICS(rcp)指数可大致估算此类虫洞对此类分子的整体π-离域芳香性的影响,并将其分为两种类型:那些与圆环链接和圆环结相关的芳香形式合作的地方,以及与之相对的地方。

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