Mindo/3 study of the addition of hydrogen to vinylidene
β Scribed by See-Wing Chiu; Wai-Kee Li
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 493 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
Interaction of small carbon clusters is studied using the MIND0/3 method. Energetic barriers for coagulation and isomerization are estimated. It is shown that coagulation of two linear chains leads to formation of a chain with possible closure to a monocyclic ring, while a linear chain and a ring re
The rearrangement of the 1-methylcyclohexyl cation to the 1,2-dimethylcyclopentyl cation has been studied by MIND0/3 calculations, as an application of the branching mechanism model for cycloalkanes. Possible intermediates and transition states have been characterized by diagonalization of their Hes
The transition states involved in the hetero-Diels-Alder reactions of acrylaldehyde-ethylene and butadiene-formaldehyde systems were characterized using an efficient method of locating a saddle point on the energy surface of two coordinates calculated with MIND0/3 method. It has been shown that para