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|Title:||Structure, stability and aromaticity of bis-heteropentalenes|
Five-membered ring heterocycles
|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|
|Appears in Collections:||Staff Publications|
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