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Title: Prediction of <i style="">pK</i><sub>a</sub> from basic principles: <i>Ab initio</i> and DFT studies on some molecules
Authors: Hazarika, P
Sarma, Rajib L
Karim, M
Bezbaruah, B
Kalita, R
Medhi, C
Keywords: Theoretical chemistry
<i>Ab initio </i>calculations
Acid base equilibrium
Acid dissociation
SCRF method
Continuum model
Issue Date: Apr-2009
Publisher: CSIR
Abstract: The quantum mechanical methodology based on the description of acid-base equilibrium for predicting <i style="">pK</i><sub>a</sub> of some selected molecules with the continuum model of solvent polarization is shown. The method is useful for predicting <i style="">pK</i><sub>a</sub> of selective molecules where the ionization of proton is basically controlled by the lone pair electrons of atomic site. However, it fails to predict <i style="">pK</i><sub>a</sub> of strong and very weak acids. The differences in the experimental and theoretically obtained values are negligible. The applicability of this theory for estimating <i style="">pK</i><sub>a</sub> values of molecules within the range of 4-5 is clearly demonstrated.
Description: 520-525
ISSN: 0376-4710
Appears in Collections:IJC-A Vol.48A(04) [April 2009]

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