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Theoretical study of structure and vibrational frequencies of pyrazole and its derivatives, and x-ray structure determination | ||
| Misan Journal of Acodemic Studies | ||
| Article 1, Volume 12, Issue 23, 2013, Pages 29-40 | ||
| Authors | ||
| Naji A.Abood; Jassim A.H.Al-Hlfi | ||
| Abstract | ||
| 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. Key words : Ab initio calculations , structure , vibrational frequencies, x-ray structural | ||
| Keywords | ||
| Five compounds have been prepared and studied; Pyrazole; dimethylpyrazole; dimethyl; N phenyl pyrazole; diphenylpyrazole and p; toluene sulfonyl pyrazole | ||
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