Probing the Strongest Aromatic Cyclopentadiene Ring by Hyperconjugation,Organometallics

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Probing the Strongest Aromatic Cyclopentadiene Ring by Hyperconjugation
Organometallics ( IF 2.5 ) Pub Date : 2018-09-11 , DOI: 10.1021/acs.organomet.8b00571
Qiong Xie ₁ , Tingting Sun ₁ , Jun Zhu ₁

Affiliation

Hyperconjugation, an interaction of electrons in a σ orbital or lone pair with an adjacent π or even σ antibonding orbital, can have a strong effect on aromaticity. However, most work on hyperconjugative aromaticity has been limited to main-group substituents. Here, we report a thorough density functional theory study to evaluate the aromaticity in various cyclopentadienes that contain both main-group and transition-metal substituents. Our calculations reveal that the strongest aromatic cyclopentadiene ring can be achieved by the synergy of trans influence and hyperconjugation caused by transition-metal substituents. Our findings highlight the great power of transition metals and trans influence in achieving hyperconjugative aromaticity, opening an avenue to the design of other novel aromatic organometallics.

中文翻译：

通过超共轭探测最强的芳香环戊二烯环

超共轭是σ轨道或孤对中的电子与相邻的π甚至σ反键轨道的相互作用，可以对芳香性产生强烈影响。但是，大多数关于超共轭芳族的研究仅限于主基团取代基。在这里，我们报告了彻底的密度泛函理论研究，以评估同时包含主基团和过渡金属取代基的各种环戊二烯中的芳香性。我们的计算表明，最强的芳族环戊二烯环可以通过过渡金属取代基引起的反式影响和超共轭作用的协同作用而获得。我们的发现凸显了过渡金属在实现超共轭芳构性方面的强大功能和反式影响力，为其他新型芳族有机金属化合物的设计开辟了道路。

更新日期：2018-09-12

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