jp048672p_si_001.pdf (1.05 MB)
Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide
journal contribution
posted on 2004-10-07, 00:00 authored by M. Merced Montero-Campillo, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-LagoAb 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.