Heteocycles, 51, 355-360 (1999)

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.