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Information Journal Paper

Title

THEORETICAL STUDY OF THE SOLVENT EFFECT ON THE STABILITY ENERGIES OF PYRAZOLE AND PYRAZOLINE

Pages

  269-273

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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  • Cite

    APA: Copy

    KESHAVARZ REZAEI, FARIDEH. (2013). THEORETICAL STUDY OF THE SOLVENT EFFECT ON THE STABILITY ENERGIES OF PYRAZOLE AND PYRAZOLINE. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 9(4), 269-273. SID. https://sid.ir/paper/207657/en

    Vancouver: Copy

    KESHAVARZ REZAEI FARIDEH. THEORETICAL STUDY OF THE SOLVENT EFFECT ON THE STABILITY ENERGIES OF PYRAZOLE AND PYRAZOLINE. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;9(4):269-273. Available from: https://sid.ir/paper/207657/en

    IEEE: Copy

    FARIDEH KESHAVARZ REZAEI, “THEORETICAL STUDY OF THE SOLVENT EFFECT ON THE STABILITY ENERGIES OF PYRAZOLE AND PYRAZOLINE,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 9, no. 4, pp. 269–273, 2013, [Online]. Available: https://sid.ir/paper/207657/en

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