Structure, stability and aromaticity of bis-heteropentalenes

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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.

Original languageEnglish
Pages (from-to)315-323
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Publication statusPublished - 30 Jun 1997


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