| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394299 | Computational and Theoretical Chemistry | 2013 | 9 Pages |
Abstract
⺠A proton migration mechanism and a new mechanism were studied for the title reaction with DFT. ⺠The new mechanism follows a simple route that avoids complicated steps in proton transfer. ⺠The new mechanism is the most energetically favorable pathway. ⺠In agreement with experiment, the reaction can occur easily at room temperature.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yanyan Zhu, Yunxia Li, Wenjing Zhang, Qilin Zhao, Mingsheng Tang,