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

الموضوعات : Journal of Physical & Theoretical Chemistry

Farideh Keshavarz Rezaei ¹

1 - -

تاريخ الإرسال : 25 الجمعة , جمادى الثانية, 1435 تاريخ التأكيد : 25 الجمعة , جمادى الثانية, 1435 تاريخ الإصدار : 19 الثلاثاء , صفر, 1434

الکلمات المفتاحية: Heterocyclic compounds, Pyrazole, Pyrazoline, Solvent effects, PCM model, B3LYPcalculations,

ملخص المقالة :

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.