Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations

被引：76

作者：

Namazian, Mansoor ^{[1
]}

Zakery, Maryam ^{[1
]}

Noorbala, Mohammad R. ^{[1
]}

Coote, Michelle L.

机构：

[1] Yazd Univ, Dept Chem, Yazd 89195741, Iran

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 451卷 / 1-3期

基金：

澳大利亚研究理事会;

关键词：

D O I：

10.1016/j.cplett.2007.11.088

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：

The pK(a) value of trifluoroacetic acid has been successfully calculated using high-level ab initio methods such as G3 and CBS-QB3. Solvation energies have been calculated using CPCM continuum model of solvation at the HF and B3-LYP levels of theory with various basis sets. Excellent agreement with experiment (to within 0.4 pK(a) units) was obtained using CPCM solvation energies at the B3-LYP/6-31+G(d) level (or larger) in conjunction with CBS-QB3 or G3 gas-phase energies of trifluoroacetic acid and its anion. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：163 / 168

页数：6

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