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| Titel: |
Applications of Density Functional Theory in the Study of Organometallic Reactivity Problems |
| Auteur: |
Bottoni, Andrea Bernardi, Fernando Miscione, Gian Pietro |
| Verschenen in: |
Journal of computational methods in sciences and engineering |
| Paginering: | Jaargang 2 (2014) nr. 3-4 pagina's 319-333 |
| Jaar: |
2014-10-17 |
| Inhoud: |
In this paper we have reported the results of theoretical investigations at the DFT level on the mechanism of some representative organometallic reactions. In all cases the non-local hybrid B3LYP functional has been used. The reactions examined here are: (a) the cyclopropanation reactions promoted by transition metal complexes and (b) the nickel-catalyzed carbonylation reactions. In the former case we have considered in details the Simmons-Smith reaction and the cyclopropanation promoted by palladium complexes. It has been found that the active cyclopropanating reagent is always a carbenoid species [L]-M-CH2-X (I., X = ligands) and that the cyclopropanation promoted by palladium complexes proceeds either via a concerted mechanism or a multi-step mechanism involving palladacyclobutane intermediates. For the carbonylation reactions we have examined in details the mechanism of the insertion of a CO molecule into a nickel-carbon bond. This step corresponds to a complicated process involving either four-coordinated or five-coordinated nickel complexes. |
| Uitgever: |
IOS Press |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
Details van artikel 9 van 42 gevonden artikelen
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