Zhang Zheng-Feng, So Cheuk-Wai, Su Ming-Der
Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan.
School of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, 637371, Singapore.
Dalton Trans. 2024 Sep 10;53(35):14866-14874. doi: 10.1039/d4dt02002b.
In this study, we present a series of theoretically designed B2G14G14' molecules, featuring four-membered-ring heterocycles containing boron and heavy group 14 elements (G14 and G14' = Si, Ge, Sn, and Pb). Through the use of density functional theory (DFT), natural bond orbital (NBO) analysis, quantum theory of atoms in molecules (QTAIM), and electron localization function (ELF), our studies demonstrate a strong π single bond between the bridgehead G14 and G14' atoms, with minimal participation from a very weak G14-G14' σ bond. Additionally, the nucleus independent chemical shift (NICS), anisotropy of current-induced density (ACID), and adaptive natural density partitioning (AdNDP) analyses definitively establish the presence of both σ-aromaticity and π-aromaticity in these inorganic four-membered heterocyclic neutral molecules.
在本研究中，我们展示了一系列理论设计的B2G14G14'分子，其特征是含有硼和重14族元素（G14和G14' = 硅、锗、锡和铅）的四元环杂环。通过使用密度泛函理论（DFT）、自然键轨道（NBO）分析、分子中原子的量子理论（QTAIM）和电子定位函数（ELF），我们的研究表明桥头G14和G14'原子之间存在很强的π单键，而非常弱的G14 - G14' σ键参与极少。此外，核独立化学位移（NICS）、电流诱导密度各向异性（ACID）和自适应自然密度划分（AdNDP）分析明确证实了这些无机四元杂环中性分子中同时存在σ芳香性和π芳香性。
