J. Chem. Res., S, 172-173 (1995)


Theoretical calculations on pyrazole derivatives. Part 1. the effect of c-substituents on the protonation enthalpies of 102 NH-pyrazoles and 54 N-methylpyrazoles

AM1 calculations performed on a wide variety of C-substituted NH and N-methyl pyrazoles as well as on their protonated forms have been used to calculate their intrinsic (gas phase) proton affinities and the molecular dipole moments of the neutral species; proton affinities were also successfully analysed by means of the Taft-Topsom formalism.