pKa of Organoselenium Compounds: Ab Initio and DFT Calculations

¹ Institute of Chemistry, Center for Glycomics, Slovak Academy of Sciences, Bratislava, Slovakia
² Institute of Chemistry, Karl-Franzens University Graz, Austria

Published: 30 November 2007 by MDPI in The 11th International Electronic Conference on Synthetic Organic Chemistry session Symposium on Selenium and Tellurium Chemistry

https://doi.org/10.3390/ecsoc-11-01342

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.

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