强酸在水和二甲基亚砜中的酸度。
Acidity of Strong Acids in Water and Dimethyl Sulfoxide.
作者信息
Trummal Aleksander, Lipping Lauri, Kaljurand Ivari, Koppel Ilmar A, Leito Ivo
机构信息
National Institute of Chemical Physics and Biophysics , 23 Akadeemia tee, Tallinn 12618, Estonia.
Institute of Chemistry, University of Tartu , 14a Ravila Street, Tartu 50411, Estonia.
出版信息
J Phys Chem A. 2016 May 26;120(20):3663-9. doi: 10.1021/acs.jpca.6b02253. Epub 2016 May 6.
Careful analysis and comparison of the available acidity data of HCl, HBr, HI, HClO4, and CF3SO3H in water, dimethyl sulfoxide (DMSO), and gas-phase has been carried out. The data include experimental and computational pKa and gas-phase acidity data from the literature, as well as high-level computations using different approaches (including the W1 theory) carried out in this work. As a result of the analysis, for every acid in every medium, a recommended acidity value is presented. In some cases, the currently accepted pKa values were revised by more than 10 orders of magnitude.
已对盐酸（HCl）、氢溴酸（HBr）、氢碘酸（HI）、高氯酸（HClO4）和三氟甲磺酸（CF3SO3H）在水、二甲基亚砜（DMSO）和气相中的现有酸度数据进行了仔细分析和比较。这些数据包括来自文献的实验和计算pKa以及气相酸度数据，以及本工作中使用不同方法（包括W1理论）进行的高水平计算。分析结果给出了每种介质中每种酸的推荐酸度值。在某些情况下，目前公认的pKa值被修正了超过10个数量级。
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