Abstract
Enthalpies of 12 pyrazole species including neutral, anions, cations, and radicals have been calculated at the G3B3 level. The main conclusions are: (i) there are ten equilibria between species of which six have been measured experimentally and the agreement is excellent; (ii) two structures, cyclic and chain, have been found for the pyrazolium-radical 8 that are able to explain the electrochemistry of pyrazolium salts; (iii) the aromaticity, calculated as the NICS indexes, is related to the unexpected stability of the pyrazole anion 3.
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