10.1021/jp048672p.s001
M. Merced Montero-Campillo
M. Merced
Montero-Campillo
Jesús Rodríguez-Otero
Jesús
Rodríguez-Otero
Enrique M. Cabaleiro-Lago
Enrique M.
Cabaleiro-Lago
Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide
American Chemical Society
2004
reaction mechanism
PCM
Ab Initio
transition state
DFT Study
DFT calculations
Formamide Ab initio
pseudopericyclic character
Reaction Mechanism
asynchronous reaction mechanism
activation energy
2004-10-07 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Ab_Initio_and_DFT_Study_of_the_Reaction_Mechanism_of_Diformylketene_with_Formamide/3321886
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.