Acidity of Strong Acids in Water and Dimethyl Sulfoxide

被引：156

作者：

Trummal, Aleksander ^{[1
]}

Lipping, Lauri ^{[2
]}

Kaljurand, Ivari ^{[2
]}

Koppel, Ilmar A. ^{[2
]}

Leito, Ivo ^{[2
]}

机构：

[1] NICPB, 23 Akad Tee, EE-12618 Tallinn, Estonia

[2] Univ Tartu, Inst Chem, 14a Ravila St, EE-50411 Tartu, Estonia

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2016年 / 120卷 / 20期

关键词：

SET MODEL CHEMISTRY; QUADRATIC CONFIGURATION-INTERACTION; COUPLED-CLUSTER SINGLES; STRONG BRONSTED ACIDS; GIBBS FREE-ENERGY; GAS-PHASE; DISSOCIATION-CONSTANTS; VOLUME POLARIZATION; SOLVATION; REVISION;

D O I：

10.1021/acs.jpca.6b02253

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 plc 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 pK(a) values were revised by more than 10 orders of magnitude.

引用

页码：3663 / 3669

页数：7

共 58 条

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[Anonymous], NEGATIVE ION ENERGET

[2]

[Anonymous], DISSOTZIATIONSKONSTA

[3]

[Anonymous], ANN PHYS AMSTERDAM N

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