Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418493 | Journal of Molecular Structure: THEOCHEM | 2008 | 9 Pages |
Abstract
Theoretical calculations at the B3LYP/6-311++Gââ 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.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ibon Alkorta, Fernando Blanco, José Elguero,