Please use this identifier to cite or link to this item:
|Title:||Prediction of pKa from basic principles: Ab initio and DFT studies on some molecules|
Sarma, Rajib L
Ab initio calculations
Acid base equilibrium
|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]|
Items in NOPR are protected by copyright, with all rights reserved, unless otherwise indicated.