Abstract
The potential energy surface of radical-radical reactions between NCO and O, N were investigated theoretically with the density function theory and ab inito method at CCSD (T)/6-311G (d)//B3LYP/6-311 G (d) level. The main reaction paths were discussed. The mechanisms of the two reactions are similar, and both have two initial association ways. For the reaction NCO + O, the reaction path through which O atom was initially associated with N atom of NCO and then the adduct passed a low barrier to yield product PI (CO + NO) is the most favorable path. For the reaction NCO + N, one reaction path was found and the initial intermediate complex was obtained by a barrierless process for N-N association.
| Original language | English |
|---|---|
| Pages (from-to) | 809-811 |
| Number of pages | 3 |
| Journal | Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities |
| Volume | 29 |
| Issue number | 4 |
| Publication status | Published - Apr 2008 |
| Externally published | Yes |
Keywords
- NCO
- Potential energy surface
- Radical
- Reaction mechanism
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Zhao, X. L., Ji, Y. M., Liu, J. Y., & Li, Z. S. (2008). Theoretical study of the reaction of NCO radical with O, N atoms. Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities, 29(4), 809-811.