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

Subject Areas : Journal of Physical & Theoretical Chemistry

1 - -

Received: 2014-04-25 Accepted : 2014-04-25 Published : 2013-01-01

Keywords: Heterocyclic compounds, Pyrazole, Pyrazoline, Solvent effects, PCM model, B3LYPcalculations,

Abstract :

Using the Density Functional Theory (DFT) level by means of 3-21G, 6-31G and 6-31+G (d) basissets, 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 wasperformed for the ten solvents using PCM model method at B3LYP/6-31+G(d) and then the dielectriceffects of the surrounding and the solvent effects on the stability energies of Pyrazole and Pyrazolinemolecules were discussed.

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