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Information Journal Paper

Title

THEORETICAL THERMODYNAMIC STUDY ON THE INTERACTION BETWEEN FE2+ ION AND PYRAZOLE

Pages

  195-199

Keywords

PYRAZOLE-FE2+ COMPLEXQ2

Abstract

 The interaction of Fe2+ ion with Pyrazole was theoretically studied by Gussian 03, software at HF/ (LanL2DZ+6-31G) and HF/ (LanL2DZ+6-31G (d)) levels in gas phase and solution. In this study a compartion between optimized structures of Pyrazole molecule in aspect of THERMODYNAMIC PARAMETERS such as enthalpy (Ho), Gibbs free energy (Go) and entropy (So) in presence of metallic ion (Fe2+), was performed. Thermodynamically analysis indicate that the relative enthalpy (Ho) and Gibbs free energy (Go) are negative values but entropy (So) is positive value for Pyrazole-Fe2+ complex, suggesting thermodynamic favorability for covalent attachment of Pyrazole into Fe2+ ion. Also, the results show with increasing dielectric constant of solvent the stability of Pyrazole -Fe2+ complex increases.

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    • Cite

    APA: Copy

    KESHAVARZ REZAEI, FARIDEH. (2013). THEORETICAL THERMODYNAMIC STUDY ON THE INTERACTION BETWEEN FE2+ ION AND PYRAZOLE. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 10(3), 195-199. SID. https://sid.ir/paper/207681/en

    Vancouver: Copy

    KESHAVARZ REZAEI FARIDEH. THEORETICAL THERMODYNAMIC STUDY ON THE INTERACTION BETWEEN FE2+ ION AND PYRAZOLE. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;10(3):195-199. Available from: https://sid.ir/paper/207681/en

    IEEE: Copy

    FARIDEH KESHAVARZ REZAEI, “THEORETICAL THERMODYNAMIC STUDY ON THE INTERACTION BETWEEN FE2+ ION AND PYRAZOLE,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 10, no. 3, pp. 195–199, 2013, [Online]. Available: https://sid.ir/paper/207681/en

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