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Factors Controlling the Addition of Tert-Butyl Radical to 1,2-disubstituted and 1,1,2-trisubstituted Alkenes | ||
| Tikrit Journal of Pure Science | ||
| Article 1, Volume 16, Issue 2, 2011, Pages 75-79 | ||
| Author | ||
| Najla. J . Khalil | ||
| Abstract | ||
| Within the frame of this work the factors that determine the rate of addition of tert-butyl radical to 1,2-disubstituted and 1,1,2-trisubstituted alkenes are investigated. Some electronic properties of the two carbons involved in addition reaction were calculated using quantum-mechanical methods.These carbon are the less-substituted methylene carbon of the alkene and the carbon bearing the single electron of the tert-butyl radical. The electronic density of the highest occupied molecular orbital (HOMO) of alkene,the electronic density of the lowest unoccupied molecular orbital(LUMO) of the alkene and the total electronic density of the single occupied orbital (SOMO) of the tert-butyl radical. The rate constants of the addition reaction of tert-butyl radical with alkenes are correlated with the above mentioned physical properties of tert butyl radical and alkenes using astatistical program in order to determine the factors controlling the addition reaction. | ||
| Keywords | ||
| radical addition reactions; polar effects; enthalpy effects; abinitio calculations | ||
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