| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417419 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
The pKa 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 0.2Â pKa units) was obtained between the calculated and experimentally determined values.
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Physical and Theoretical Chemistry
Authors
Jiaheng Zhang, Ying Sun, Chaozhu Mao, Haixiang Gao, Wenfeng Zhou, Zhiqiang Zhou,