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Calculation of thermodynamic properties of the most important forty-seven different solvents for create a information data bank by semi-empirical quantum methods used determination of theoretical pKa

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اقرأ أكثر حفظ في قائمتي
  • معلومة اضافية
    • بيانات النشر:
      Indian Journal of Chemistry -Section A (IJCA)
    • الموضوع:
      2020
    • Collection:
      Online Publishing @ NISCAIR
    • نبذة مختصرة :
      In this study, we calculated the thermodynamic properties, especially in determining the theoretical acidic properties and pKa values of organic compounds, as enthalpy (∆H, kcal/mol), heat capacity (C, cal/Kmol), entropy (∆S, cal/Kmol) and free energy (∆G, kcal/mol) of 47 different solvents with the MOPAC 2016 computer program at 298 K used in semi-empirical quantum methods (PM7, PM6, PM6-DH2, RM1, PM3, AM1 and MNDO). Evaluations were made between these values and the used methods. At the same time, a data bank was created with these obtained values for the researchers who will do scientific study for the theoretical pKa.
    • File Description:
      application/pdf
    • Relation:
      http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492473; http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492474; http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492475; http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492969; http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492970; http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492971; http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492973; http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492974; http://op.niscair.res.in/index.php/IJCA/article/download/30076/465492975; http://op.niscair.res.in/index.php/IJCA/article/view/30076
    • الدخول الالكتروني :
      http://op.niscair.res.in/index.php/IJCA/article/view/30076
    • Rights:
      Except where otherwise noted, the Articles on this site are licensed under Creative Commons License: CC Attribution-Noncommercial-No Derivative Works 2.5 India© 2015. The Council of Scientific & Industrial Research, New Delhi.
    • الرقم المعرف:
      edsbas.E34CF47B