The transition state for the epoxidation of ethylene with peroxyformic acid. An ab initio molecular orbital study
โ Scribed by Plesnicar, Bozo; Tasevski, Milan; Azman, Andrej
- Book ID
- 126330647
- Publisher
- American Chemical Society
- Year
- 1978
- Tongue
- English
- Weight
- 414 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0002-7863
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๐ SIMILAR VOLUMES
Ab ioitio SCF MO ulculahons have been performed,for the reactants, products and reaction complex in the title rewtion. The infiuence of diffke and polarization basis functions in determining the presence of a reaction barrier was investigated. No barrier to the fonvard or reverse reactions was found
## 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