STRUCTURE AND PROPERTIES OF THE MAGNESIUM SURFACE DEFECTS AS ACTIVE CENTERS IN THE GRIGNARDS REACTION: A QUANTUM-CHEMICAL STUDY |
| 6 | |
| 2010 |
| scientific article | 547.1146:544.18 | ||
| 88-101 | defect, active center, defect migration energy, magnesium surface, cluster, reactivity, Grignard reaction, density functional theory |
| The energetic and electronic properties of magnesium clusters Mg42-Mg58 with the surface defects playing, as
supposed, the role of reactive centers in the Grignard reactant formation reaction have been theoretically studied
with the density functional theory (B3PW91/6-31G). The energy of the Mg atom abstraction from the defects of
different structure, the energy of the defect isomerization and migration along the crystallographic plane (0001) were
calculated. It was revealed that energies of atom abstraction from some active defects are in the range of
20-60 kJ·mol-1, i.e. close to the experimentally determined activation energy of the Grignard reaction. It was shown
on the basis of analysis of the electronic properties that the defective clusters have more metallic character than the
ideal structure. The reactivity of different defects was analyzed from the point of view of the possibility to activate
the organic halide molecules. |
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