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.
Claramunt
Rosa M
RM
Departamento de Química Orgánica y Bio-Orgánica, UNED, Facultad de Ciencias, Senda del Rey 9, E-28040 Madrid, Spain.
Sanz
Dionisia
D
Alkorta
Ibon
I
Elguero
José
J