DENSITY-FUNCTIONAL STUDY OF THE STRUCTURE AND SOME DECOMPOSITION REACTIONS OF THE DINITRAMIDE ANION N(NO2)(2)(-) Academic Article

abstract

• We have used a non-local density functional procedure (DF/GGA/DZVPP) to compute the structure of the dinitramide anion N(NO2)2- and the energetics of some possible decomposition steps. The structures are in good agreement with crystallographic results, and show the NO2 groups to be rotated out of the N-N-N plane, with a considerable difference between the two N-N-O angles of each NO2 group. Of three possible N-N bond breaking reactions, we find that the least energy is required to yield NNO2- and NO2 (49.8 kcal mol-). We suggest that these products have the option of forming a loosely bound complex. 1993.

authors

• Seminario, Jorge

published proceedings

• JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

author list (cited authors)

• POLITZER, P., SEMINARIO, J. M., CONCHA, M. C., & REDFERN, P. C.

citation count

• 33

complete list of authors

• POLITZER, P||SEMINARIO, JM||CONCHA, MC||REDFERN, PC

publication date

• November 1993

publisher

• Elsevier  Publisher

published in

• n0166-1280ISSN  Journal

Digital Object Identifier (DOI)

• 10.1016/0166-1280(93)87227-5

start page

• 235

end page

• 240

volume

• 106

issue

• C

URL

• http%3A%2F%2Fdx.doi.org%2F10.1016%2F0166-1280%2893%2987227-5