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Heteropentalenes aromaticity: A theoretical study

AuthorsAlkorta, Ibon ; Blanco, Fernando; Elguero, José
Issue Date2008
CitationJournal of Molecular Structure: THEOCHEM 851: 75- 83 (2008)
AbstractTheoretical calculations at the B3LYP/6-311++G** level including GIAO and NICS chemical shifts have been carried out on seven simple heterocycles (furan, thiophene, pyrrole, 1H-imidazole, 1H-pyrazole, 1H-1,2,3-triazole, 2H-1,2,3-triazole) and 28 heteropentalenes (22 of them being azapentalenes). The relative energies are discussed in function of the heteroatoms and of the topology ([2,3-b] vs. [3,2-b]) for isomers and tautomers. Schleyer's NICS(0) and NICS(1) are used to discuss the aromaticity of these compounds. © 2007 Elsevier B.V. All rights reserved.
Publisher version (URL)http://dx.doi.org/10.1016/j.theochem.2007.10.037
Identifiersdoi: 10.1016/j.theochem.2007.10.037
issn: 0166-1280
Appears in Collections:(IQM) Artículos
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