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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Concentric Inner 2 pi/6 sigma and Outer 10 pi/14 sigma Aromaticity Underlies the Dynamic Structural Fluxionality of Planar B-19(-) Wankel Motor Cluster
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Concentric Inner 2 pi/6 sigma and Outer 10 pi/14 sigma Aromaticity Underlies the Dynamic Structural Fluxionality of Planar B-19(-) Wankel Motor Cluster

机译：同心内2 pi / 6 sigma和外10 pi / 14 sigma芳香性下潜平面B-19（ - ）Wankel电机簇的动态结构性势态

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摘要

Planar C-2v B-19(-) global-minimum (GM) cluster is known as a molecular Wankel motor, featuring unique chemical bonding and structural fluxionality. While the geometry, bonding, and molecular dynamics of the cluster are documented in the literature, it remains warranted to fully understand its bonding nature and unravel the mechanism behind the structural dynamics. We shall offer herein an updated bonding model on the bases of canonical molecular orbital (CMO) analysis and adaptive natural density partitioning (AdNDP), further aided by natural bond orbital (NBO) analysis and orbital composition calculations. The computational data indicate that the B-19(-) cluster has inner 2 pi/6 sigma and outer 10 pi/14 sigma concentric 4-fold pi/sigma aromaticity. Being spatially isolated from each other, the inner B-6 disk supports 2 pi and 6 sigma subsystems, whereas the outer B-18 double-ring ribbon has 10 pi and 14 sigma subsystems. All 4-fold pi/sigma subsystems are intrinsically delocalized and conform to the (4n + 2) Huckel rule for aromaticity. The change of Wiberg bond index (WBI) from GM to transition-state (TS) for radial B-B links is minimal and uniform, which offers a semiquantitative measure of structural dynamics and underlies the low energy barrier.
机译：平面C-2v B-19（-）全球最小值（GM）簇被称为分子万克尔马达，具有独特的化学键和结构流动性。尽管文献中记录了该团簇的几何结构、成键和分子动力学，但仍有必要充分了解其成键性质，并揭示结构动力学背后的机制。我们将在正则分子轨道（CMO）分析和自适应自然密度分配（AdNDP）的基础上，进一步借助自然键轨道（NBO）分析和轨道组成计算，提供一个更新的键模型。计算数据表明，B-19（-）簇具有内部2π/6西格玛和外部10π/14西格玛同心4倍π/西格玛芳香性。由于在空间上相互隔离，内部B-6磁盘支持2个pi和6西格玛子系统，而外部B-18双环带有10个pi和14西格玛子系统。所有4倍pi/sigma子系统本质上都是非定域的，并且符合芳香性的（4n+2）哈克尔规则。径向B-B连接的Wiberg键指数（WBI）从GM到过渡态（TS）的变化最小且均匀，这提供了结构动力学的半定量测量，并构成了低能垒的基础。

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