Accession Number : ADA310827

Title :   Density Functional Investigation of Some Decomposition Routes of Methyl Nitrate.

Descriptive Note : Journal article,

Corporate Author : NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s) : Krier, Herman ; Brewster, M. Q. ; Politzer, Peter ; Seminario, Jorge M. ; Concha, M. C.

PDF Url : ADA310827

Report Date : 05 JUL 1996

Pagination or Media Count : 10

Abstract : Two density functional methods, B3/LYP/6-31+G(d) and B3/PW91/6-31G(d,p) have been used to investigate some possible decomposition pathways for methyl nitrate. Two likely ones were found to be (a) loss of NO2, followed by eventual rearrangement to H2C-OH, and (b) formation of H2C=O and HONO. The initial energy requirement for each process is about 40 kcal/mole, and the second is exothermic, delta H = -16 kcal/mole of H3CO-NO2. The B3/LYP procedure is found to underestimate the H3CO-NO2 and H3C-ONO2 dissociation energies by about 7 kcal/mole.

Descriptors :   *METHYL RADICALS, *DECOMPOSITION, *NITRATES, DENSITY, QUANTUM CHEMISTRY, ENERGY, EXPLOSIVES, CHEMICAL REACTIONS, ESTERS, ENERGETIC PROPERTIES, DISSOCIATION, EXOTHERMIC REACTIONS.

Subject Categories : Organic Chemistry
      Inorganic Chemistry
      Physical Chemistry
      Ammunition and Explosives

Distribution Statement : APPROVED FOR PUBLIC RELEASE