| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394332 | Computational and Theoretical Chemistry | 2012 | 9 Pages |
Abstract
⺠The reaction pathway of the formation of four quaternary pyridinium salts was investigated at the DFT level. ⺠Structures were optimized in the vacuum, single point PCM calculations were done in chloroform, ethanol and water. ⺠MPW1K/6-31+G** level activation barriers are slightly higher than those from B3LYP/6-31+G**. ⺠The activation barriers found in solution are lower than those in the gas phase by about 5-10 kcal molâ1.
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Authors
Andrzej Nowacki, Karol Sikora, Barbara Dmochowska, Andrzej WiÅniewski,