Density functional study of amine sensitization of nitromethane Academic Article

abstract

• 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* basis 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 nitrite ion. The key features of this process are firstly an activation barrier less than the C-NO2 dissociation of nitromethane, secondly a net release of energy and thirdly products that can sustain the reaction. 1996 Taylor & Francis Ltd. All Rights reserved.

authors

• Seminario, Jorge

published proceedings

• MOLECULAR PHYSICS

author list (cited authors)

• Politzer, P., Seminario, J. M., & Zacarias, A. G.

citation count

• 17

complete list of authors

• Politzer, P||Seminario, JM||Zacarias, AG

publication date

• December 1996

publisher

• Taylor & Francis  Publisher

published in

• Molecular Physics: An International Journal at the Interface Between Chemistry and Physics  Journal

Digital Object Identifier (DOI)

• 10.1080/00268979609482554

start page

• 1511

end page

• 1520

volume

• 89

issue

• 5