Detalle de: Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide
| Title | Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide |
| Abstract |
Ab initio and DFT calculations have been carried out to study the reaction mechanism between diformylketene and formamide. Gas-phase calculations show that the mechanism is concerted in contrast to the results of a previous paper. However, although it appears there is one single transition state, the characteristics of its structure reveal a very asynchronous reaction mechanism. The reaction is clearly exothermic and as well has a rather small activation energy. Its pseudopericyclic character has been confirmed by calculation of magnetic properties. The effect of solvent has been analyzed by using the Onsager and PCM methods: substantial changes have not been found in solution. |
| Apa Reference | Montero-Campillo, M.M., Rodríguez-Otero, J. & Cabaleiro-Lago, E.M. (2004). Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide. The Journal of Physical Chemistry A, 108(40), 8373-8377. 10.1021/jp048672p |
| Doi | 10.1021/jp048672p |
| Publication Date | 8 Sep 2004 |
| Publication Type | Article |
| Researcher | María de la Merced Montero-Campillo |
| Ontology | Structure-function relationship |
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