Comprehensive DFT calculations on organic sulfuric acid derivatives to design of powerful neutral organic superacids |
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Authors: | Saeidian Hamid Shams Bahareh Mirjafary Zohreh |
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Institution: | 1.Department of Science, Payame Noor University (PNU), P.O. Box: 19395-4697, Tehran, Iran ;2.Department of Chemistry, Tehran Science and Research Branch, Islamic Azad University, Tehran, Iran ; |
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Abstract: | In order to examine the acidity of organic sulfuric acid derivatives in gas phase, comprehensive density functional theory (DFT) calculations at B3LYP/6-31++G(d,p) level have been undertaken. In the title compounds, one of the oxygen atoms is substituted by an 1,3-cyclopentadiene group. The focus of this paper is on DFT studies of two classes of sulfuric acid derivatives: dithionic and peroxydisulfuric acids. Tautomers of proposed organic sulfuric acids are also investigated. DFT calculations indicate that the acidity of the proposed acids without any electron withdrawing groups on the ring was more than sulfuric acid. |
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