4.4 Article

Validation and extension of the gas-phase superacidity scale

期刊

出版社

WILEY
DOI: 10.1002/rcm.8598

关键词

-

资金

  1. Eesti Teadusagentuur [IUT20-14, IUT23-7, IUT23-9, PRG11]
  2. European Regional Development Fund [TK134, TK141]
  3. European Regional Development [TK134]
  4. Estonian Center of Analytical Chemistry

向作者/读者索取更多资源

Rationale In recent years it has become increasingly evident that the previously reported experimental gas-phase acidity (GA) values of several strong acids differ markedly from the corresponding high-level computational values. In this work, the superacidic part of the current gas-phase acidity scale was validated and extended. Methods For that, the strongly acidic section of the gas-phase acidity scale was remeasured using the equilibrium Fourier transform ion cyclotron resonance (FTICR-MS) method, adding new compounds and introducing methodological changes. In particular, a novel approach for anchoring the scale was used - the results were anchored to the computational (W1BD) GA values of trifluoromethanesulfonic acid and bis(fluorosulfonyl)imide (291.3 and 286.2 kcal mol(-1), respectively). Results The newly measured section consists of 20 gas-phase superacids and its consistency standard deviation is 0.2 kcal mol(-1), indicating good consistency. In contrast to the previously reported experimental gas-phase acidities for a number of important superacids, the current results are consistent with high-level theoretical GA values. Structure-acidity relationships based on the current results as well as available MeCN and DCE acidity data were described and explained. Conclusions The introduced methodological innovations were found to be adequate and strong evidence is presented in support of the current GA values of the strong acids.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.4
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据