Theoretical Prediction on the Synthesis Reaction Pathway of N 6 ( C 2 h )
โ Scribed by Wang, Li Jie; Warburton, Peter; Mezey, Paul G.
- Book ID
- 126118316
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 94 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
## Abstract The reaction C~2~H~5~ + HBr โ C~2~H~6~ + Br has been theoretically studied over the temperature range from 200 to 1400 K. The electronic structure information is calculated at the BHLYP/6โ311+G(d,p) and QCISD/6โ31+G(d) levels. With the aid of intrinsic reaction coordinate theory, the mi
Ab initio molecular orbltal calculations on the transitton states and barrter heights for the addition of atomtc hydrogen to sllaethylene are carried out. The activation energy for the addition to the silicon site is lower than that to the carbon site, wlnle the exothermicity 1s smaller.