| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382307 | Chemical Physics Letters | 2013 | 6 Pages |
Abstract
⺠The performance of 24 methods for pKa calculations of C-H acids in DMSO is reported. ⺠MP2/CBS + δCCSD(T) combined with the SVPE solvation model achieves the best accuracy. ⺠DFT methods require an empirical correction factor to bring the rms deviation <1 pKa. ⺠pKa calculations provide a means of screening for stable solvents in Li-air batteries. ⺠Stable forms toward proton abstraction by O2- include ethers, amides, and sulfoxides.
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Authors
Vyacheslav S. Bryantsev,