International Journal of Chemical Studies
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P-ISSN: 2349-8528, E-ISSN: 2321-4902   |   Impact Factor: GIF: 0.565 NAAS Rating: 5.31 NEW

International Journal of Chemical Studies

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  |  636 Views  8 Downloads

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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.
International Journal of Chemical Studies