Theoretical studies on the pyrolysis of thiocarbonates
β Scribed by Wu, Ping; Chen, Xiaoping; Li, Jiaxing; Huang, Yongshun
- Book ID
- 121799253
- Publisher
- Elsevier
- Year
- 2014
- Tongue
- English
- Weight
- 458 KB
- Volume
- 1030
- Category
- Article
- ISSN
- 2210-271X
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π SIMILAR VOLUMES
Photolysis and pyrolysis of HNCO have been investigated with the ab initio molecular orbital method. The geometries are optimized with the MP2 gradient technique. The matrix elements of the spin-orbit are calculated and the results show that this interaction is the important mechanism for ground-sta
The mechanism and kinetics for the decomposition of β€-hydroxypropaldehyde, primary and secondary β€-hydroxyketones, were studied by using ab initio RHFr6-31G and RHFr6-31G\* methods. The activation barriers of these reactions were refined to be 39.57, 40.10, and 36.80 kcal mol y1 at the MP2rrRHFr6-31