| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374083 | Chemical Physics | 2013 | 7 Pages |
Abstract
⺠We evaluate theoretically the effect of different functional groups. ⺠The electron-withdrawing inductive effect will reduce the reactivity. ⺠-CH2OH, -COOH, and -CHO groups will decrease the reactivity towards ozone in turn. ⺠NBO analysis performs the charge transfer and orbital interactions. ⺠The rate constants are calculated in the temperature range of 200-3000 K.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jing Yang, Jiankui Miao, Xuejiao Li, Wenguo Xu,