Comparative Study of CBS-Q Calculated and Experimental pKa Values for Fluoro-Acetoxy Derivative
Mustafa Lawar, Safia Elbadwe, Ismail Yalçin, Kayhan Bolelli, Hakan Sezgin Sayiner & Fatma Kandemirli · Asian Journal of Chemical Sciences · 2019
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...
Open access
Research Article
10.9734/ajocs/2019/v6i218991