Theoretical study of pKa for perchloric acid

被引：25

作者：

Zhang, Jiaheng ^{[1
]}

Sun, Ying ^{[1
]}

Mao, Chaozhu ^{[1
]}

Gao, Haixiang ^{[1
]}

Zhou, Wenfeng ^{[1
]}

Zhou, Zhiqiang ^{[1
]}

机构：

[1] China Agr Univ, Dept Appl Chem, Beijing 100194, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 906卷 / 1-3期

关键词：

Perchloric acid; ab initio; Calculation; pKa; Continuum models of solvation; GAS-PHASE ACIDITIES; COMPLETE BASIS-SET; AB-INITIO; ENERGIES; DISSOCIATION; EXTRACTION; ANHYDRIDE; EFFICIENT; CATALYST; VALUES;

D O I：

10.1016/j.theochem.2009.03.029

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 perchloric acid was successfully calculated with high accuracy by using high-level ab initio methods, including G2 and CBS-QB3, DFT-based method, complete basis sets (CBS), and Gaussian-n methods. Solvation energies were calculated using the CPCM and IEF-PCM continuum models at the HF and B3LYP levels. Excellent agreement (to within 0.2 pK(a) units) was obtained between the calculated and experimentally determined values. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：46 / 49

页数：4

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