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Title: Structure, stability and aromaticity of bis-heteropentalenes
Authors: Novak, I. 
Keywords: Aromaticity
DFT calculations
Five-membered ring heterocycles
Issue Date: 30-Jun-1997
Source: Novak, I. (1997-06-30). Structure, stability and aromaticity of bis-heteropentalenes. Journal of Molecular Structure: THEOCHEM 398-399 : 315-323. ScholarBank@NUS Repository.
Abstract: 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. © 1997 Elsevier Science B.V.
Source Title: Journal of Molecular Structure: THEOCHEM
ISSN: 01661280
Appears in Collections:Staff Publications

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