Probing the Aromaticity and Stability of Metallatricycles by DFT Calculations: Toward Clar Structure in Organometallic Chemistry,Organometallics

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Probing the Aromaticity and Stability of Metallatricycles by DFT Calculations: Toward Clar Structure in Organometallic Chemistry
Organometallics ( IF 2.5 ) Pub Date : 2020-01-02 , DOI: 10.1021/acs.organomet.9b00653
Lu Lin ₁ , Qin Zhu ₁ , Alvi Muhammad Rouf ₁ , Jun Zhu ₁

Affiliation

Metallaaromatics have attracted considerable attention in recent years because they can display properties of both organic and organometallic species. However, it remains unclear whether Clar’s rule could be applied to organometallic chemistry despite its proposal in 1950s. Here, we investigate the relative stabilities of 49 organic and organometallic species by density functional theory (DFT) calculations. The results indicate that the nonmetal-bridged isomers are more stable than the metal-bridgehead ones, and the kinked isomers are more stable than its linear isomers, extending Clar’s rule to organometallic chemistry and aryne chemistry. Our findings provide useful information for experimental chemists to realize more metallaaromatics, as some predicted osmatricycles are thermodynamically more stable than the experimentally isolated ones.

中文翻译：

通过DFT计算探查金属三环化合物的芳香性和稳定性：有机金属化学中的Clar结构

近年来，金属芳香族化合物吸引了相当大的关注，因为它们可以显示有机和有机金属物种的特性。然而，尽管Clar的规则在1950年代提出了，但仍不清楚是否可以将Clar的规则应用于有机金属化学。在这里，我们通过密度泛函理论（DFT）计算研究了49种有机和有机金属物种的相对稳定性。结果表明，非金属桥联异构体比金属桥头异构体更稳定，扭结异构体比其线性异构体更稳定，将克拉尔定律扩展到有机金属化学和芳烃化学。我们的发现为实验化学家实现更多的金属芳香族化合物提供了有用的信息，因为一些预测的渗透环在热力学上比实验分离的更稳定。

更新日期：2020-01-04

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