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- Title
Mechanism of the Grignard reaction in terms of the cluster model of reaction center. A quantum-chemical study.
- Authors
Ignatov, S.; Panteleev, S.; Maslennikov, S.; Spirina, I.
- Abstract
Most probable paths of the classical Grignard reaction between ethyl bromide and Mg cluster simulating the reaction center on the surface of metallic magnesium were analyzed in terms of the density functional theory [B3PW91/6-31G( d)]. Principal thermodynamic parameters of the radical reaction path, including the energy of adsorption of oxidant molecules on the cluster, the energy of formation of ethyl radicals, and the energy of their subsequent interaction with the surface, were calculated. The structure corresponding to the true transition state of the Grignard reaction was identified. The low energy of activation of the reaction occurring at the phase boundary (5.1 kcal/mol) indicated that the surface reaction of radical formation cannot be rate-determining.
- Subjects
GRIGNARD reagents; QUANTUM chemistry; ETHYL bromide; MAGNESIUM; DENSITY functionals; CHEMICAL reagents
- Publication
Russian Journal of General Chemistry, 2012, Vol 82, Issue 12, p1954
- ISSN
1070-3632
- Publication type
Article
- DOI
10.1134/S1070363212120080