Article ID Journal Published Year Pages File Type
5418493 Journal of Molecular Structure: THEOCHEM 2008 9 Pages PDF
Abstract
Theoretical 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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