Theoretical study of structure and vibrational frequencies of pyrazole and its derivatives, and x-ray structure determination

Abstract EN

Five compounds have been prepared and studied; Pyrazole,3,5-dimethylpyrazole , 3,5-dimethyl -1 N phenyl pyrazole, 3,5-diphenylpyrazole and p-toluene sulfonyl pyrazole .

Molecular orbital calculations using ab initio method / MP2 theory at 6- 31G(d,p) basis set were preformed to determine the geometrical parameters, bond lengths and bond angles , were compared with x-ray analysis results.

X-ray measurements showed that pyrazol exists as tautomeric mixture in the solid state , other physical properties such as total energy, dipole moments , charges on the atoms were also determined and discussed .

The vibration frequencies were theoretically calculated at the same theory level for optimization and experimentally measured.