The mechanism of the observed amine sensitization of nitromethane has
been investigated by means of a density functional procedure (Becke-3
exchange, Lee, Yang and Parr correlation functionals and 6-31 + G bas
is set). Of the various possibilities examined, the most reasonable is
that involving the aci (nitronate) ion in an activated form which can
interact with the amine eventually to yield another amine and the nit
rite ion. The key features of this process are firstly an activation b
arrier less than the C-NO2 dissociation of nitromethane, secondly a ne
t release of energy and thirdly products that can sustain the reaction
.