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|Title:||Prediction of pKa from basic principles: Ab initio and DFT studies on some molecules|
Sarma, Rajib L
|Keywords:||Theoretical chemistry;Ab initio calculations;Acid base equilibrium;Acid dissociation;SCRF method;Continuum model|
|Abstract:||The quantum mechanical methodology based on the description of acid-base equilibrium for predicting pKa of some selected molecules with the continuum model of solvent polarization is shown. The method is useful for predicting pKa of selective molecules where the ionization of proton is basically controlled by the lone pair electrons of atomic site. However, it fails to predict pKa of strong and very weak acids. The differences in the experimental and theoretically obtained values are negligible. The applicability of this theory for estimating pKa values of molecules within the range of 4-5 is clearly demonstrated.|
|Appears in Collections:||IJC-A Vol.48A(04) [April 2009]|
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