| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5395036 | Computational and Theoretical Chemistry | 2011 | 10 Pages |
Abstract
⺠We investigate the gas-phase reaction of zirconium atom with acetone. ⺠The reaction is expected to occur spontaneously over the triplet PES. ⺠The minimum energy reaction path is found to involve the spin inversion in the initial step. ⺠The propene loss of acetone by Zr proceeds through the initial CO activation is the most feasible channel.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yan-Xian Jin, Guo-Liang Dai, Jun-Yong Wu, Chuan-Feng Wang,