FORMATION MECHANISM OF ?-AGOSTIC SILYLAMIDO COMPLEXES OF MOLYBDENUM. A QUANTUM CHEMICAL STUDY |
| 6 | |
| 2013 |
| scientific article | 547.1'1:544.431+544.18 | ||
| 107-112 | ?-agostic silylamido complexes of molybdenum (Mo), quantum chemical study, density functional theory, reaction mechanism |
| A reaction mechanism of Mo imido complex and phenylsilane to form ?-agostic silylamido products have been studied using the density functional theory (B3PW91). Energy and thermodynamic characteristics, transition states and minimum energy pathways are found for the reaction elementary steps. The quantum chemical study performed shows that the reaction mechanism (comprising the steps of joining phenylsilane and removing hydrogen) is more complicated than previously thought on the basis of experimental data analysis. |
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