AI Article Synopsis
- This study focuses on B2G14G14' molecules, which are unique four-membered-ring compounds containing boron and heavy group 14 elements like silicon, germanium, tin, and lead.
- Using advanced computational methods like density functional theory and natural bond orbital analysis, the research reveals that these molecules exhibit a strong π single bond between certain atoms, while the σ bond between them is very weak.
- The analysis further shows that these compounds possess both σ-aromaticity and π-aromaticity, highlighting their interesting chemical properties.
Article 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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| http://dx.doi.org/10.1039/d4dt02002b | DOI Listing |
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Article Synopsis
- This study focuses on B2G14G14' molecules, which are unique four-membered-ring compounds containing boron and heavy group 14 elements like silicon, germanium, tin, and lead.
- Using advanced computational methods like density functional theory and natural bond orbital analysis, the research reveals that these molecules exhibit a strong π single bond between certain atoms, while the σ bond between them is very weak.
- The analysis further shows that these compounds possess both σ-aromaticity and π-aromaticity, highlighting their interesting chemical properties.
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