| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394429 | Computational and Theoretical Chemistry | 2012 | 8 Pages |
Abstract
⺠The reaction mechanism of C2H5S with HO2 was studied using DFT and CC approaches. ⺠The reaction scheme was designed on the basis of Mulliken atomic spin densities. ⺠Eleven singlet and triplet reaction channels for the title reaction were explored. ⺠The addition-elimination R4 and direct hydrogen abstraction reaction R5 are likely competitive.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yue Zhang, Wei Zhang, Tianlei Zhang, Wenxin Tian, Wenliang Wang,