Journal Title
Title of Journal: Struct Chem
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Abbravation: Structural Chemistry
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Publisher
Kluwer Academic Publishers-Plenum Publishers
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Authors: Ibon Alkorta José Elguero Joel F Liebman
Publish Date: 2006/06/21
Volume: 17, Issue: 4, Pages: 439-444
Abstract
DFT B3LYP/631G and G3//B3LYP usually referred as G3B3 in the literature calculations have been carried out on annular tautomers of C and/or Nfunctionalized imidazoles both the aromatic 1H and nonaromatic 2H and pyrazoles the aromatic 1H and 2H and nonaromatic 3H and 4H The aromaticity of 1Himidazole and 1H and 2Hpyrazole results in these species being more stable than their nonaromatic tautomers However this stability is reversed when the hydrogen on the azole nitrogen or methylene carbon is substituted by OH or by F eg in increasing order of stability we find 1fluoro1Himidazole 2fluoro2Himidazole 2fluoro1Himidazole These results are related to a recent report of a highly substituted imidazole that exists in the “nonaromatic” 2Htautomeric form and discussed subsequently in a purely thermochemical context
Keywords:
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