Acidity constants of some sulfur oxoacids in aqueous solution using CCSD and MP2 methods

Research output: Contribution to journalJournal article – Annual report year: 2013Researchpeer-review

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  • Author: Abedi, Mostafa

    Isfahan University of Technology

  • Author: Farrokhpour, Hossein

    Isfahan University of Technology, Iran, Islamic Republic of

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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.
Original languageEnglish
JournalDalton Transactions
Issue number15
Pages (from-to)5566-5572
Number of pages7
Publication statusPublished - 2013
Externally publishedYes
CitationsWeb of Science® Times Cited: No match on DOI

ID: 123074187