Addition of metbyl radicals to ethylene and acetylene has been studwd by nb mitio molecular-orbital calculauons In agreemen! with expcrimenlal dam, we find that, although addition IO ethylene is charactenred by a lower activation energy. addition LO acetylene is faster due to the opposile and larger
Ab initio SCF study of the addition of the methyl radical to vinyl compounds
โ Scribed by Fueno, Takayuki; Kamachi, Mikiharu
- Book ID
- 126115143
- Publisher
- American Chemical Society
- Year
- 1988
- Tongue
- English
- Weight
- 618 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0024-9297
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๐ SIMILAR VOLUMES
## Abstract Ab initio molecular orbital calculations have been performed on the transition state for the addition of methyl radical to twelve vinyl monomers using the SV 3โ21G basis set. A linear relationship has been found between the calculated energies of activation and previously calculated ene
Ab initio SCF c&zulations using the generalized coupling operator method have been p&formed OR the ground and two excited states of methyl radical. Geometries of the ground and one excited state have been optimized. Vertical transition energies have also been calculated.