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Etude théorique de la structure et de la réactivité des complexes organomatalliques de lanthanides et d'actinides
| Content Provider | Semantic Scholar |
|---|---|
| Author | Barros, Noémi |
| Copyright Year | 2007 |
| Abstract | DFT(B3PW91) calculations have been carried out for the hydromethylation of propene and isobutylene in presence of ansa-Me2Si(C5Me4)2ScCH3, modelled by H2Si(C5H4)2ScCH3. The calculations show that the hydromethylation of isobutene could be catalytic, but not that for propene, because of a proper combination of electronic and steric factors. Several side-reactions have also been considered. Calculations show that the ansa complex favors the coordination of an olefin over that of methane, because of its exalted Lewis acidity, which disfavors catalysis. In the case of the more bulky isobutylene, the coordinated olefin complex is less energetically favored, allowing the alkane to approach the metal and thus favoring the catalytic reaction. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://tel.archives-ouvertes.fr/tel-00387551/document |
| Alternate Webpage(s) | https://tel.archives-ouvertes.fr/tel-00387551/file/these-200907.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
