Tuning the hyperconjugative aromaticity in Au(III)- substituted indoliums
Tuning the hyperconjugative aromaticity in Au(III)- substituted indoliums
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调节 Au(III) 取代吲哚的超共轭芳香性
DOI：
10.1039/d1dt00599e
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Jun Zhu
中科院分区：
文献类型：
--
作者：
Yu Zhao;Jie Zeng;Jun Zhu
芳香性作为化学中的一个基本概念，已经从传统的有机化合物扩展到有机金属化合物。同样，超共轭芳香性（HCA）也从主基团发展到。通过取代基的超共轭过渡金属体系。然而，目前尚不清楚。取代基中过渡金属的氧化态如何影响HCA。本文通过密度泛函理论计算证明，当Au(I)取代基变为Au（III）取代基时，HCA可以在吲哚中消失。通过调整配体或顺反异构化，HCA可以。在含Au（III）取代基的吲哚中恢复或增强。
As a fundamental concept in chemistry, aromaticity has been extended from traditional organics to organometallics. Similarly, hyperconjugative aromaticity (HCA) has also been developed from main group to.transition metal systems through the hyperconjugation of the substituents. However, it remains unclear.that how the oxidation state of transition metal in the substituents affects the HCA. Herein, we demonstrate via density functional theory calculations that HCA could disappear in indoliums when the Au(I) substituents are changed to the Au(III) ones. By tuning the ligand or cis–trans isomerization, HCA could be.regained or enhanced in indoliums containing Au(III) substitutents.