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<strong><span>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</span></strong>

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Title Statement <strong><span>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</span></strong>
 
Added Entry - Uncontrolled Name İslamoğlu, Fatih ; Recep Tayyip Erdoğan University
Erdoğan, Naciye ; Recep Tayyip Erdoğan University
 
Uncontrolled Index Term Theoretical & quantum chemistry
theoretical &amp; quantum chemistry; analytical chemistry
 
Summary, etc. <p>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.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-10-06 11:19:13
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/30076
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 59, ##issue.no## 7 (2020): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
Language Note en
 
Nonspecific Relationship Entry 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
 
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