EventsThe 11th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-11-01342
This submission belongs to the session d. Symposium on Selenium and Tellurium Chemistry of the event The 11th International Electronic Conference on Synthetic Organic Chemistry
Published date
30 Nov, 2007
Citation
Juraj Kona, Walter M.F. Fabian, Sajjad Karamat, pKa of Organoselenium Compounds: Ab Initio and DFT Calculations, in Proceedings of The 11th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2007, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-11-01342
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pKa of Organoselenium Compounds: Ab Initio and DFT Calculations

Juraj Kona 1
Walter M.F. Fabian 2
Sajjad Karamat 2
1. Institute of Chemistry, Center for Glycomics, Slovak Academy of Sciences, Bratislava, Slovakia
2. Institute of Chemistry, Karl-Franzens University Graz, Austria
Abstract
The pKa values of seleninic acids R-SeO2H were calculated by ab initio (MP2) and DFT (B3LYP) methods using a thermodynamic cycle. None of the method used is capable to provide a reasonable agreement with the experimental values in absolute terms. Trends in pKa values are, however, reasonably well reproduced. The correlation seems to be better described by B3LYP/6-31G(d,p) than MP2/aug-cc-pVDZ as indicated by the correlation coefficient R2.
Keywords
n/a
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