DOI: 10.3987/COM-98-8381

Fluoropyrazoles: an ab initio study

Quantum mechanic calculations have been done at the RHF and MP2 levels with the STO-3G, 6-31G**, 6-311G** basis sets on pyrazole itself and seven N-unsubstituted C-fluoropyrazoles. These calculations have been used to discuss the molecular structure of these compounds in relation to their aromaticity. The corresponding ¹H, ¹³C, ¹⁵N and ¹⁹F chemical shifts were calculated using the GIAO perturbation method.