Mag. Res. Chem. 43, 985-991 (2005)

Doi: 10.1002/mrc.1671

A theoretical study of multinuclear coupling constants in pyrazoles

The 243 coupling constants of eight N-R-pyrazoles [R = H, CH3, C6H5, COCH3, NH2, NO2, SO2CF3, Si(CH3)3] have been calculated and compared with 131 experimental values. The agreement is good and can be used to estimate new couplings. The whole collection has been statistically analyzed.