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Structure, stability and aromaticity of bis heteropentalanes

The molecular and electronic structures of bis-heteropentalenes have been studied by density functional (DFT) calculations. The results show that the 3, 2-b isomers are the most thermodynamically stable while 3.4-c isomers are the least stable. The thermodynamic stability is discussed within the framework of topological charge stabilization. The aromaticity follows a different trend from stability, with 3.4-c isomer being the most aromatic.

five-membered ring heterocycles: aromaticity: DFT calculations

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