Comparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-acetoxy Derivative

The pKa values were calculated for some acetoxy group molecules using CBS-Q method which is one of the Complete Basis Set methods to find accurate energies. The acetoxy group molecules were also planned by Quantitative Structure Activity Relationship (QSAR) to study their effect on paraoxonase1 activity. The results of this study showed a strong relationship,…
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December 13, 2019 0