Adaptive σ Aromaticity and Triplet Ground State in Tetraatomic Boron Species,Organometallics

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Adaptive σ Aromaticity and Triplet Ground State in Tetraatomic Boron Species
Organometallics ( IF 2.5 ) Pub Date : 2020-07-03 , DOI: 10.1021/acs.organomet.0c00181
Chenshu Dai ₁ , Yuanyuan Huang ₁ , Jun Zhu ₁

Affiliation

In comparison with the widely recognized π aromaticity, σ aromaticity is a less developed concept in chemistry, especially for unsaturated systems. Moreover, most studies on σ aromaticity have been mainly limited to the ground state of saturated systems; unsaturated species with σ aromaticity in the excited state have never been reported. Here we demonstrate that a recently synthesized tetraatomic boron species is σ aromatic not only in the lowest singlet state but also in the lowest triplet state according to density functional theory (DFT) calculations, supported by numerous aromaticity indices, such as nucleus-independent chemical shift (NICS), anisotropy of the induced current density (ACID), and electron density of delocalized bonds (EDDB). In addition, several isomers are predicted to possess a triplet ground-state character. Our findings not only highlight the importance of developing the concept of σ aromaticity in unsaturated systems, which are traditionally reserved as the domain of π aromaticity, but also extend the concept of adaptive aromaticity (being aromatic in both the lowest singlet and triplet states) into the σ system.

中文翻译：

四原子硼物种的自适应σ芳香度和三重态基态

与广泛认可的π芳族相比，σ芳族在化学领域尚不发达，特别是对于不饱和体系。此外，大多数关于σ芳香性的研究都主要限于饱和体系的基态。尚未报道在激发态具有σ芳香性的不饱和物种。在这里，我们证明，根据密度泛函理论（DFT）计算，最近合成的四原子硼物种不仅在最低的单重态而且在最低的三重态都是σ芳香族，并且得到了许多芳香性指数（例如与核无关的化学位移）的支持（NICS），感应电流密度的各向异性（ACID）和离域键的电子密度（EDDB）。另外，据预测几种异构体具有三重态基态特征。

更新日期：2020-07-27

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