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  • Chem Sci Trans., 2016, 5(3),  pp 639-644  

    DOI:10.7598/cst2016.1224

    Research Article

    Thermodynamic Properties of 3-Methyl-4H-Pyrazole and its Corresponding Radicals

  • JAT RAKESH KUMAR* and SHARMA SUNIL
  • Institute of Pharmaceutical Science, Shri JJT University Vidyanagari, Churu Jhunjhunu Road Chudela, District-Jhunjhunu, Rajasthan-333001, India
  • Abstract

    Thermodynamic calculations have been performed on 3-methyl-4H-pyrazole to obtain insight of its thermochemical properties like its bond energies, enthalpy of formation, entropy and heat capacities. By using different computational methods some of the properties have been studied. Heat of formation was calculated by using MOPAC and Gaussians program. All calculation has been done to study these properties at a range of temperature (298 K-1500 K).Gas phase ΔHf values found in this study are the following (in kcal/mol): for parent molecule (yccdnndc-CH3) is 54.47, for yccdnndc-ch2j 91.13, for yccjdnnc-CH3 112.84 and 89.7 for ycjcdnnc-CH3 .

    Keywords

    Internal rotor analysis, 3-Methyl-4H-pyrazole, Guassian, MOPAC

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