Theoretical Study of the Solvent Effect on the Stability Energies of Pyrazole and Pyrazoline

Document Type : Research Paper

Author

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Abstract

Using the Density Functional Theory (DFT) level by means of 3-21G, 6-31G and 6-31+G (d) basis
sets, the structural optimization of isolated Pyrazole and Pyrazoline was done in the gas phase. Then,
the calculation about the solvent effect on the stability energies of Pyrazole and Pyrazoline was
performed for the ten solvents using PCM model method at B3LYP/6-31+G(d) and then the dielectric
effects of the surrounding and the solvent effects on the stability energies of Pyrazole and Pyrazoline
molecules were discussed.

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