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
收藏
页码：163 / 168
页数：6
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