without changing your settings we'll assume you are happy to receive all RSC cookies.
You can change your cookie settings by navigating to our Privacy and Cookies page and following the instructions. These instructions
are also obtainable from the privacy link at the bottom of any RSC page.
The calculations of the acidity constants (pKa) of a series of sulfur oxoacids including H2SOn (n = 1–5) and H2S2On (n = 1, 3, 4, 6 and 7) are presented for the first time. The calculations were performed using two expensive correlated levels of theory including MP2/6-311++G(3df,3pd) and CCSD/6-311++G(d,p) in both gas and aqueous phases. The new continuum solvation model, SMD, based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent, used to account the solvent effects. The calculated pKas were corrected using the different correlation equations (Zimmermann and Tossell, J. Phys. Chem. A, 2009, 113, 5105–5111) to improve the accuracy of results. Also, the calculated results showed the effect of the intramolecular hydrogen bonding on the acidity strength.
Fetching data from CrossRef. This may take some time to load.