%0 Journal Article %A Montero-Campillo, M. Merced %A Rodríguez-Otero, Jesús %A Cabaleiro-Lago, Enrique M. %D 2004 %T Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide %U https://acs.figshare.com/articles/journal_contribution/Ab_Initio_and_DFT_Study_of_the_Reaction_Mechanism_of_Diformylketene_with_Formamide/3321886 %R 10.1021/jp048672p.s001 %2 https://acs.figshare.com/ndownloader/files/5160676 %K reaction mechanism %K PCM %K Ab Initio %K transition state %K DFT Study %K DFT calculations %K Formamide Ab initio %K pseudopericyclic character %K Reaction Mechanism %K asynchronous reaction mechanism %K activation energy %X 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. %I ACS Publications