Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles

► DFT and MP2 methods have been employed to study of proton transfer reaction of substituted pyrazoles. ► Activation energy of monomers of pyrazole derivatives is in the range of 47.7-55.5 kcal/mol. ► The corrected interaction energies were found in the range of 12.2-12.8 kcal/mol using MP2 method. ► The double proton transfer reaction was studied for all dimers.