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Four-membered heterocyclic molecules featuring boron and heavy group 14 elements that exhibit both σ-aromatic and
Zheng-Feng Zhang1, Cheuk-Wai So2, Ming-Der Su1,3
1Department of Applied Chemistry, National Chiayi University, Chiayi 60004, Taiwan.
Abstract:
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.
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