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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Insight into the Structural Nonplanarity in Aromatic Fused-Ring Metallabenzenes
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Theoretical Insight into the Structural Nonplanarity in Aromatic Fused-Ring Metallabenzenes

机译：芳香族熔环金属苯并苯并苯并苯并苯并苯并苯苯的结构洞察

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摘要

Metalla-aromatics have attracted considerable attention due to their fascinating structural and reactive properties as well as their potential as prospective functional materials. Metallabenzenes and their fused-ring counterparts are significant members of metalla-aromatics, while their crystal structures often display seemly counterintuitive nonplanar geometry. The geometric bending of metallabenzenes has been attributed to the unfavorable antibonding interactions in the a-space orbitals rather than the general opinion regarding the pi-space orbitals of an aromatic compound. However, the origin of the geometric bending in fused-ring metallabenzenes remains elusive. In this work, we elucidated that such a "sigma-control mechanism" still holds for fused-ring metallabenzenes by performing systematic calculations for a plethora of metallabenzenes and fused-ring metallabenzenes. Furthermore, we found that a more bent geometry can be achieved for fused-ring metallabenzenes than their corresponding metallabenzenes by fusing the aromatic rings at the ortho-position of a metal center to induce extra repulsion. The more significant bending in fused-ring metallabenzenes also favors the aromaticity enhancement. These findings not only provide mechanistic insight into the unexpected geometric distortion in both metallabenzenes and fused-ring metallabenzenes but also pave the way to design and develop bent metalla-aromatics with enhanced metalla-aromaticity, which hold great potential as aromatic functional materials.
机译：由于其迷人的结构和反应性能以及它们作为前瞻性功能材料的潜力，Metalla-Acomatics引起了相当大的关注。金属蛋白及其融合环对应物是Metalla-Cromatics的重要成员，而其晶体结构通常呈现出看似逆行的非平面几何形状。金属苯苯的几何弯曲归因于空腔轨道中不利的抗抗抗抗抗抗体相互作用，而不是关于芳族化合物的PI空间轨道的一般性舆论。然而，融合环金属苯苯乙烯中的几何弯曲的起源仍然难以捉摸。在这项工作中，我们阐明了这种“Σ控制机制”仍然可以通过对金属吡咯和融合环金属苯甲酸盐进行过度的金属氧化物来进行融合环金属苯苯苯。此外，我们发现，通过将芳香环熔断金属中心的邻位以诱导额外排斥来诱导熔融环苯，可以实现更弯曲的几何形状。熔融环金属蛋白较大的弯曲较大的弯曲也有利于芳香性增强。这些发现不仅提供机械洞察既metallabenzenes和稠环metallabenzenes意想不到的几何失真，而且铺平设计和开发弯曲metalla芳烃具有增强metalla芳香性，占据很大的潜力作为芳香族功能材料的方式。

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