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

Report Date:

1996-07-05

Pagination or Media Count:

10.0

Abstract:

Two density functional methods, B3LYP6-31Gd and B3PW916-31Gd,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 H2CO and HONO. The initial energy requirement for each process is about 40 kcalmole, and the second is exothermic, delta H -16 kcalmole of H3CO-NO2. The B3LYP procedure is found to underestimate the H3CO-NO2 and H3C-ONO2 dissociation energies by about 7 kcalmole.

Subject Categories:

  • Organic Chemistry
  • Inorganic Chemistry
  • Physical Chemistry
  • Ammunition and Explosives

Distribution Statement:

APPROVED FOR PUBLIC RELEASE