ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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(SINGLE BOND)OH, and (b) formation of H2C(DOUBLE BOND)O and HONO. The initial energy requirement for each process is about 40 kcal/mol, and the second is exothermic, ΔH=-16 kcal/mol of H3C(SINGLE BOND)ONO2. The B3/LYP procedure is found to underestimate the H3CO(SINGLE BOND)NO2 and H3C(SINGLE BOND)ONO2 dissociation energies by about 6 kcal/mol. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 205-210, 1997
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
