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On the mechanism of rhodium-catalyzed [6+2] cycloaddition of 2-vinylcyclobutanones and alkenes |
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| Authors: | M. Merced Montero-Campillo Enrique M. Cabaleiro-Lago |
| Affiliation: | a Departamento de Química Física, Facultade de Química, Universidade de Santiago de Compostela, Avda. das Ciencias s/n, 15782 Santiago de Compostela, Galicia, Spain b Departamento de Química Física, Facultade de Ciencias, Universidade de Santiago de Compostela, Campus de Lugo, Avda. Alfonso X El Sabio s/n, 27002 Lugo, Galicia, Spain |
| Abstract: | The intramolecular [6+2] cycloaddition mechanism of 2-vinylcyclobutanones and alkenes catalyzed by the [Rh(CO)2Cl]2 rhodium dimer has been studied using density functional theory, comparing this multi-step process with the one-step reaction in the absence of catalyst. According to our results the calculated mechanism agrees with what was previously experimentally suggested. Calculations have also allowed to explain the reaction selectivity. |
| Keywords: | DFT Intramolecular cycloaddition Rhodium catalyst |
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