Vol. 4, Issue 5 (2016)
Comparison of theoretical and experimental value of pKa of mixed hetero oxomolybdates by quantum chemical calculation
Author(s): Dr. Ashok Kumar Acharya
Abstract: Some synthesized trihetero-oxomolybdates were studied by the DFT studies. Pka of these oxomolybdates shown with Continuum model of solvent polarisation is shown. The method is useful for predicting Pka of selective molecules where the ionization of proton is basically controlled by the lone pair electron of atomic site. However it fails to predict pKa of very strong and weak acids. The result is very closely agreed to theoretical and experimental value.
Pages: 140-141 | 1083 Views 100 Downloads
How to cite this article:
Dr. Ashok Kumar Acharya. Comparison of theoretical and experimental value of pKa of mixed hetero oxomolybdates by quantum chemical calculation. Int J Chem Stud 2016;4(5):140-141.