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

Abstract

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