Determination of Acidic Dissociation Constants of Chlorthalidone and Terbutaline in Water Using DFT and Ab Initio Methods

Year 2018, Volume: 46 Issue: 1, 13 - 29, 01.03.2018

Farhoush Kıanı Ali Rajabalınezhad

Abstract

I
n the present study, pKa
values of both drug called Chlorthalidone and Terbutaline were determined in
aqueous solution. For this purpose, the B3LYP calculation with the 6-31+G(d) basis set was utilized. The
reactions and equilibria that possess a high hydrogen-band-donor capability and constitute the indispensable
theoretical basis to calculate the acidity constants of Chlorthalidone and Terbutaline, are shown. To analyze
the formation of intermolecular hydrogen bonds between the existent species and water molecules, Tomasi’s
method was used. In this way, it was determined that in alkaline aqueous solutions the cation, anion, and
neutral species of Chlorthalidone and Terbutaline are solvated with one, two, three, and four molecules of
water, respectively. To proceed, the calculated pKa
were compared with the experimental values, which there
is comparable agreement between them. The resulting data illustrated that the method was likely to be useful
for the prediction of pKa values in aqueous solution. 

Keywords

klortalidon, terbütalin, asidik ayrılma sabiti, moleküllerarası hidrojen bağı

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