MECHANISM OF GRIGNARD REAGENT FORMATION ON MAGNESIUM SURFACE: A QUANTUM-CHEMICAL STUDY |
| 4 | |
| 2011 |
| scientific article | 547.1146:544.18 | ||
| 108-117 | Grignard reaction, reaction mechanism, magnesium surface, quantum-chemical study, density functional theory, reactivity |
| The surface reaction between ethyl bromide and magnesium in vacuum has been theoretically studied using the
density functional theory (B3PW91/6-31G(d)). The feasible routes of chemical transformations in Mg-EtBr system
have been analyzed from the point of view of reaction thermodynamics and kinetics. The reaction channels corresponding
to the radical and molecular pathways on the singlet and triplet potential energy surfaces have been studied. |
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