The reaction pathway for the hydration of ketenimine by water dimer. An Ab initio study
β Scribed by Minh Tho Nguyen; Anthony F. Hegarty
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 246 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
The poteniiaI surface for the reaction H,CN+H\* -HCN+H + Hz has been studieu by ab initio SCF calculations, using gaussian-type basis functions. A saddle point on the surface has been found, and a reaction path is proposed to explain the observed reIease tii kinetic energy.
The reaction pathway for the insertion reaction of SnCl into the Pt-Cl 2 Ε½ . Ε½ . bond on the cis-Pt Cl PH compound was investigated at the ab initio MO level of 2 3 2 theory. The optimized structure obtained for the transition state indicates that this reaction proceeds through a three-center transi