THEORETICAL THERMODYNAMIC STUDY OF PYRAZOLE IN THE GAS PHASE AT THE DIFFERENT TEMPERATURES

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KESHAVARZ REZAEI FARIDEH

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2013 | Volume:10 | Issue:1 Page(s): 53-57

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Title

THEORETICAL THERMODYNAMIC STUDY OF PYRAZOLE IN THE GAS PHASE AT THE DIFFERENT TEMPERATURES

Author(s)

KESHAVARZ REZAEI FARIDEH | Issue Writer Certificate

Keywords

PYRAZOLEQ2

B3LYP-CALCULATIONSQ2

THERMODYNAMIC FUNCTIONSQ2

Abstract

The THERMODYNAMIC FUNCTIONS such as enthalpy (H), Gibbs free energy (G) and entropy (S) of PYRAZOLE was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45oC by using Gussian o3, software. First, the structural optimization of isolated PYRAZOLE was done in the gas phase by appling the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G (d) basis sets. Moreover, vibrational frequencies were calculated in gas phase on the optimized geometries at the same level of theory to obtain enthalpy, Gibbs free energy and entropy at 5 different temperatures. Finally the temperature effects on the THERMODYNAMIC FUNCTIONS were discussed.

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APA: Copy

KESHAVARZ REZAEI, FARIDEH. (2013). THEORETICAL THERMODYNAMIC STUDY OF PYRAZOLE IN THE GAS PHASE AT THE DIFFERENT TEMPERATURES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 10(1), 53-57. SID. https://sid.ir/paper/207699/en

Vancouver: Copy

KESHAVARZ REZAEI FARIDEH. THEORETICAL THERMODYNAMIC STUDY OF PYRAZOLE IN THE GAS PHASE AT THE DIFFERENT TEMPERATURES. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;10(1):53-57. Available from: https://sid.ir/paper/207699/en

IEEE: Copy

FARIDEH KESHAVARZ REZAEI, “THEORETICAL THERMODYNAMIC STUDY OF PYRAZOLE IN THE GAS PHASE AT THE DIFFERENT TEMPERATURES,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 10, no. 1, pp. 53–57, 2013, [Online]. Available: https://sid.ir/paper/207699/en

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